Class: ThermodynamicStability

Thermodynamic stability of a material or phase, characterised by formation

energy, convex hull distance, and competing phases. Used to screen catalyst

stability and predict synthesis feasibility.

URI: coremeta4cat:ThermodynamicStability

 classDiagram
    class ThermodynamicStability
    click ThermodynamicStability href "../../classes/ThermodynamicStability/"
      CalculatedProperty <|-- ThermodynamicStability
        click CalculatedProperty href "../../classes/CalculatedProperty/"

      ThermodynamicStability : competing_phases

      ThermodynamicStability : description

      ThermodynamicStability : energy_above_hull

      ThermodynamicStability : formation_energy

      ThermodynamicStability : phase_diagram_type

      ThermodynamicStability : rdf_type





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



      ThermodynamicStability : reference_energies

      ThermodynamicStability : title

      ThermodynamicStability : type





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



      ThermodynamicStability : value

Inheritance

QualitativeAttribute [ ClassifierMixin]
- CalculatedProperty
  - ThermodynamicStability

Slots

Name	Cardinality and Range	Description	Inheritance
formation_energy	* Float	Formation energy per atom relative to elemental reference states.	direct
reference_energies	* String	Elemental reference energies used to compute formation energies (e.g. DFT total energies of elemental ground-state structures).	direct
energy_above_hull	* Float	Distance above the convex hull of stable phases (thermodynamic stability metric). Zero for phases on the hull; positive values indicate metastability.	direct
phase_diagram_type	* String	Type of phase diagram constructed (e.g. binary, ternary, quaternary).	direct
competing_phases	* String	List of stable competing phases used in convex hull construction (e.g. "Fe2O3, Fe3O4, FeO, Fe").	direct
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:ThermodynamicStability
native	coremeta4cat:ThermodynamicStability

LinkML Source

Direct

name: ThermodynamicStability
description: 'Thermodynamic stability of a material or phase, characterised by formation

  energy, convex hull distance, and competing phases. Used to screen catalyst

  stability and predict synthesis feasibility.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
slots:
- formation_energy
- reference_energies
- energy_above_hull
- phase_diagram_type
- competing_phases
class_uri: coremeta4cat:ThermodynamicStability

Induced

name: ThermodynamicStability
description: 'Thermodynamic stability of a material or phase, characterised by formation

  energy, convex hull distance, and competing phases. Used to screen catalyst

  stability and predict synthesis feasibility.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
attributes:
  formation_energy:
    name: formation_energy
    description: Formation energy per atom relative to elemental reference states.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:formation_energy
    alias: formation_energy
    owner: ThermodynamicStability
    domain_of:
    - ThermodynamicStability
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  reference_energies:
    name: reference_energies
    description: 'Elemental reference energies used to compute formation energies

      (e.g. DFT total energies of elemental ground-state structures).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:reference_energies
    alias: reference_energies
    owner: ThermodynamicStability
    domain_of:
    - ThermodynamicStability
    range: string
    multivalued: true
  energy_above_hull:
    name: energy_above_hull
    description: 'Distance above the convex hull of stable phases (thermodynamic stability

      metric). Zero for phases on the hull; positive values indicate metastability.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:energy_above_hull
    alias: energy_above_hull
    owner: ThermodynamicStability
    domain_of:
    - ThermodynamicStability
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  phase_diagram_type:
    name: phase_diagram_type
    description: Type of phase diagram constructed (e.g. binary, ternary, quaternary).
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:phase_diagram_type
    alias: phase_diagram_type
    owner: ThermodynamicStability
    domain_of:
    - ThermodynamicStability
    range: string
    multivalued: true
  competing_phases:
    name: competing_phases
    description: 'List of stable competing phases used in convex hull construction

      (e.g. "Fe2O3, Fe3O4, FeO, Fe").'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:competing_phases
    alias: competing_phases
    owner: ThermodynamicStability
    domain_of:
    - ThermodynamicStability
    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: ThermodynamicStability
    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: ThermodynamicStability
    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: ThermodynamicStability
    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: ThermodynamicStability
    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: ThermodynamicStability
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:ThermodynamicStability