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Slot: material_composition

Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2").

Use empirical formula or SMILES for molecular systems.

URI: coremeta4cat:material_composition Alias: material_composition

Applicable Classes

Name Description Modifies Slot
AqueousStability Electrochemical (Pourbaix) stability of a catalyst in aqueous solution as
a function of pH and electrode potential. Critical for electrocatalyst
stability screening.		 no
BandGap Electronic band gap and its character (direct/indirect), with optional
many-body (GW) or excitonic corrections. Critical for photocatalyst
and semiconductor catalyst screening.		 no
GrainBoundaries Grain boundary structure and energetics from atomistic simulation.
Relevant for understanding polycrystalline catalyst behaviour,
sintering, and charge/defect segregation.		 no
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).		 no
PhononDispersion Phonon dispersion relations computed from interatomic force constants,
providing access to vibrational frequencies, thermodynamic quantities,
and dynamical stability (imaginary modes).		 no
DielectricTensors Dielectric tensor computed from density functional perturbation theory (DFPT).
Characterises the optical and static dielectric response of a material.		 no
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).		 no
Ferroelectrics Ferroelectric properties computed from DFT, including spontaneous
polarization, switching barrier, and coercive field. Relevant for
ferroelectric-photocatalyst design.		 no
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.		 no

Properties

  • Range: String

  • Multivalued: True

Identifier and Mapping Information

Schema Source

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

Mappings

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

LinkML Source

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
domain_of:
- MaterialDescriptorMixin
range: string
multivalued: true