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Class: ElectronicStructure

Electronic band structure and density of states, characterising the

electronic properties of a catalyst relevant to activity descriptors

(d-band centre, band gap, Fermi energy).

URI: coremeta4cat:ElectronicStructure

 classDiagram
    class ElectronicStructure
    click ElectronicStructure href "../../classes/ElectronicStructure/"
      MaterialDescriptorMixin <|-- ElectronicStructure
        click MaterialDescriptorMixin href "../../classes/MaterialDescriptorMixin/"
      DFTSettingsMixin <|-- ElectronicStructure
        click DFTSettingsMixin href "../../classes/DFTSettingsMixin/"
      CalculatedProperty <|-- ElectronicStructure
        click CalculatedProperty href "../../classes/CalculatedProperty/"

      ElectronicStructure : band_path

      ElectronicStructure : convergence_criteria

      ElectronicStructure : crystal_structure

      ElectronicStructure : description

      ElectronicStructure : energy_cutoff

      ElectronicStructure : fermi_energy

      ElectronicStructure : k_point_mesh

      ElectronicStructure : material_composition

      ElectronicStructure : rdf_type





        ElectronicStructure --> "0..1 _recommended_" DefinedTerm : rdf_type
        click DefinedTerm href "../../classes/DefinedTerm/"



      ElectronicStructure : smearing_method

      ElectronicStructure : spin_polarized

      ElectronicStructure : title

      ElectronicStructure : type





        ElectronicStructure --> "0..1" DefinedTerm : type
        click DefinedTerm href "../../classes/DefinedTerm/"



      ElectronicStructure : value

Inheritance

Slots

Name Cardinality and Range Description Inheritance
smearing_method *
String		 Electronic smearing scheme and width used in the SCF calculation
(e.g. Methfessel-Paxton order 1 with sigma=0.2 eV, Gaussian with sigma=0.05 eV).		 direct
spin_polarized *
Boolean
 Whether the electronic structure calculation is spin-polarized
(accounts for spin-up and spin-down electrons separately).		 direct
band_path *
String
 High-symmetry k-path through the Brillouin zone used to plot the
band structure (e.g. "Gamma-X-M-Gamma-R" for cubic, following SeeK-path convention).		 direct
fermi_energy *
Float
 Fermi energy (chemical potential of electrons) in the calculated system. direct
material_composition *
String		 Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2").
Use empirical formula or SMILES for molecular systems.		 MaterialDescriptorMixin
crystal_structure *
String
 Crystal structure of the simulated material, including space group and
lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").		 MaterialDescriptorMixin
energy_cutoff *
Float
 Plane-wave kinetic energy cutoff for the basis set expansion. DFTSettingsMixin
convergence_criteria *
String		 Convergence thresholds applied during self-consistent field (SCF) and/or
geometry optimisation (e.g. energy < 1e-5 eV, forces < 0.02 eV/Å).		 DFTSettingsMixin
k_point_mesh *
String
 Monkhorst-Pack k-point mesh used for Brillouin zone sampling
(e.g. "4×4×1" for a surface slab, "8×8×8" for a bulk cell).		 DFTSettingsMixin
title 0..1
String
 This slot is described in more detail within the class in which it is used. QualitativeAttribute
description 0..1
String		 This slot is described in more detail within the class in which it is used. QualitativeAttribute
value 1
String		 The slot to provide the literal value of the QualitativeAttribute. QualitativeAttribute
type 0..1
DefinedTerm		 This slot is described in more detail within the class in which it is used. ClassifierMixin
rdf_type 0..1 recommended
DefinedTerm		 The slot to specify the ontology class that is instantiated by an entity. ClassifierMixin

Identifier and Mapping Information

Schema Source

  • from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type Mapped Value
self coremeta4cat:ElectronicStructure
native coremeta4cat:ElectronicStructure

LinkML Source

Direct

name: ElectronicStructure
description: 'Electronic band structure and density of states, characterising the

  electronic properties of a catalyst relevant to activity descriptors

  (d-band centre, band gap, Fermi energy).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
- DFTSettingsMixin
slots:
- smearing_method
- spin_polarized
- band_path
- fermi_energy
class_uri: coremeta4cat:ElectronicStructure

Induced

name: ElectronicStructure
description: 'Electronic band structure and density of states, characterising the

  electronic properties of a catalyst relevant to activity descriptors

  (d-band centre, band gap, Fermi energy).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
- DFTSettingsMixin
attributes:
  smearing_method:
    name: smearing_method
    description: 'Electronic smearing scheme and width used in the SCF calculation

      (e.g. Methfessel-Paxton order 1 with sigma=0.2 eV, Gaussian with sigma=0.05
      eV).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:smearing_method
    alias: smearing_method
    owner: ElectronicStructure
    domain_of:
    - ElectronicStructure
    range: string
    multivalued: true
  spin_polarized:
    name: spin_polarized
    description: 'Whether the electronic structure calculation is spin-polarized

      (accounts for spin-up and spin-down electrons separately).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:spin_polarized
    alias: spin_polarized
    owner: ElectronicStructure
    domain_of:
    - ElectronicStructure
    range: boolean
    multivalued: true
  band_path:
    name: band_path
    description: 'High-symmetry k-path through the Brillouin zone used to plot the

      band structure (e.g. "Gamma-X-M-Gamma-R" for cubic, following SeeK-path convention).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:band_path
    alias: band_path
    owner: ElectronicStructure
    domain_of:
    - ElectronicStructure
    range: string
    multivalued: true
  fermi_energy:
    name: fermi_energy
    description: Fermi energy (chemical potential of electrons) in the calculated
      system.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:fermi_energy
    alias: fermi_energy
    owner: ElectronicStructure
    domain_of:
    - ElectronicStructure
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  material_composition:
    name: material_composition
    description: 'Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2").

      Use empirical formula or SMILES for molecular systems.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:material_composition
    alias: material_composition
    owner: ElectronicStructure
    domain_of:
    - MaterialDescriptorMixin
    range: string
    multivalued: true
  crystal_structure:
    name: crystal_structure
    description: 'Crystal structure of the simulated material, including space group
      and

      lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: SIO:001100
    alias: crystal_structure
    owner: ElectronicStructure
    domain_of:
    - MaterialDescriptorMixin
    range: string
    multivalued: true
  energy_cutoff:
    name: energy_cutoff
    description: Plane-wave kinetic energy cutoff for the basis set expansion.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:energy_cutoff
    alias: energy_cutoff
    owner: ElectronicStructure
    domain_of:
    - DFTSettingsMixin
    - DFT
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  convergence_criteria:
    name: convergence_criteria
    description: 'Convergence thresholds applied during self-consistent field (SCF)
      and/or

      geometry optimisation (e.g. energy < 1e-5 eV, forces < 0.02 eV/Å).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:convergence_criteria
    alias: convergence_criteria
    owner: ElectronicStructure
    domain_of:
    - DFTSettingsMixin
    - DFT
    range: string
    multivalued: true
  k_point_mesh:
    name: k_point_mesh
    description: 'Monkhorst-Pack k-point mesh used for Brillouin zone sampling

      (e.g. "4×4×1" for a surface slab, "8×8×8" for a bulk cell).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:k_point_mesh
    alias: k_point_mesh
    owner: ElectronicStructure
    domain_of:
    - DFTSettingsMixin
    range: string
    multivalued: true
  title:
    name: title
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: ElectronicStructure
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - DefinedTerm
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  description:
    name: description
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: ElectronicStructure
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  value:
    name: value
    description: The slot to provide the literal value of the QualitativeAttribute.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:value
    alias: value
    owner: ElectronicStructure
    domain_of:
    - QualitativeAttribute
    - QuantitativeAttribute
    range: string
    required: true
  type:
    name: type
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:type
    alias: type
    owner: ElectronicStructure
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: The slot to specify the ontology class that is instantiated by an
      entity.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: ElectronicStructure
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:ElectronicStructure