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

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