Class: MaterialDescriptorMixin

Mixin providing material identity slots shared by CalculatedProperty

subclasses that target a specific material composition and crystal

structure (DielectricTensors, PhononDispersion, EquationsOfState,

AqueousStability, GrainBoundaries, ElectronicStructure, Ferroelectrics,

BandGap).

URI: coremeta4cat:class/MaterialDescriptorMixin

 classDiagram
    class MaterialDescriptorMixin
    click MaterialDescriptorMixin href "../../classes/MaterialDescriptorMixin/"
      MaterialDescriptorMixin <|-- DielectricTensors
        click DielectricTensors href "../../classes/DielectricTensors/"
      MaterialDescriptorMixin <|-- PhononDispersion
        click PhononDispersion href "../../classes/PhononDispersion/"
      MaterialDescriptorMixin <|-- EquationsOfState
        click EquationsOfState href "../../classes/EquationsOfState/"
      MaterialDescriptorMixin <|-- AqueousStability
        click AqueousStability href "../../classes/AqueousStability/"
      MaterialDescriptorMixin <|-- GrainBoundaries
        click GrainBoundaries href "../../classes/GrainBoundaries/"
      MaterialDescriptorMixin <|-- ElectronicStructure
        click ElectronicStructure href "../../classes/ElectronicStructure/"
      MaterialDescriptorMixin <|-- Ferroelectrics
        click Ferroelectrics href "../../classes/Ferroelectrics/"
      MaterialDescriptorMixin <|-- BandGap
        click BandGap href "../../classes/BandGap/"

      MaterialDescriptorMixin : crystal_structure

      MaterialDescriptorMixin : material_composition

Slots

Name	Cardinality and Range	Description	Inheritance
material_composition	* String	Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2"). Use empirical formula or SMILES for molecular systems.	direct
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").	direct

Mixin Usage

mixed into	description
DielectricTensors	Dielectric tensor computed from density functional perturbation theory (DFPT). Characterises the optical and static dielectric response of a material.
PhononDispersion	Phonon dispersion relations computed from interatomic force constants, providing access to vibrational frequencies, thermodynamic quantities, and dynamical stability (imaginary modes).
EquationsOfState	Equation of state relating energy (or enthalpy) to volume, fitted to a parametric model (e.g. Birch-Murnaghan). Used to extract equilibrium volume, bulk modulus, and its pressure derivative.
AqueousStability	Electrochemical (Pourbaix) stability of a catalyst in aqueous solution as a function of pH and electrode potential. Critical for electrocatalyst stability screening.
GrainBoundaries	Grain boundary structure and energetics from atomistic simulation. Relevant for understanding polycrystalline catalyst behaviour, sintering, and charge/defect segregation.
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).
Ferroelectrics	Ferroelectric properties computed from DFT, including spontaneous polarization, switching barrier, and coercive field. Relevant for ferroelectric-photocatalyst design.
BandGap	Electronic band gap and its character (direct/indirect), with optional many-body (GW) or excitonic corrections. Critical for photocatalyst and semiconductor catalyst screening.

Identifier and Mapping Information

Schema Source

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

Mappings

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

LinkML Source

Direct

name: MaterialDescriptorMixin
description: 'Mixin providing material identity slots shared by CalculatedProperty

  subclasses that target a specific material composition and crystal

  structure (DielectricTensors, PhononDispersion, EquationsOfState,

  AqueousStability, GrainBoundaries, ElectronicStructure, Ferroelectrics,

  BandGap).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
mixin: true
slots:
- material_composition
- crystal_structure

Induced

name: MaterialDescriptorMixin
description: 'Mixin providing material identity slots shared by CalculatedProperty

  subclasses that target a specific material composition and crystal

  structure (DielectricTensors, PhononDispersion, EquationsOfState,

  AqueousStability, GrainBoundaries, ElectronicStructure, Ferroelectrics,

  BandGap).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
mixin: true
attributes:
  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: MaterialDescriptorMixin
    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: MaterialDescriptorMixin
    domain_of:
    - MaterialDescriptorMixin
    range: string
    multivalued: true