Slot: value

A slot to provide the literal value of an attribute.

URI: prov:value Alias: value

Applicable Classes

Name	Description	Modifies Slot
IUPACName	A systematic name which is formulated according to the rules and recommendations for chemical nomenclature set out by the International Union of Pure and Applied Chemistry (IUPAC).	no
Yield	A dimensionless physical quantity describing the fraction of a product B that is formed from a reactant A taking into account the stoichiometry. If A fully reacts to B without side-reactions, the yield of product B is 1 (or 100 %).	no
InChi	A structure descriptor which conforms to the InChI format specification.	no
AmountOfSubstance	The total amount of substance used in a ChemicalReaction.	no
PercentageOfTotal	A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction.	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
Mass	The strength of a body's gravitational attraction to other bodies.	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
Ferroelectrics	Ferroelectric properties computed from DFT, including spontaneous polarization, switching barrier, and coercive field. Relevant for ferroelectric-photocatalyst design.	no
Concentration	A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture.	no
DielectricTensors	Dielectric tensor computed from density functional perturbation theory (DFPT). Characterises the optical and static dielectric response of a material.	no
Volume	A measure of regions in three-dimensional space.	no
MolarEquivalent	A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction.	no
QualitativeAttribute	A piece of information that is attributed to an Entity, Activity or AgenticEntity.	yes
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.	no
ElasticConstants	Elastic mechanical properties of a material derived from the elastic tensor, including bulk modulus, shear modulus, and Young's modulus.	no
MolarMass	A Mass (physical quality) that quantifies the mass of a homogeneous ChemicalSubstance containing 6.02 x 10^23 atoms or molecules.	no
Pressure		no
Density	A measure of the mass per unit volume of a substance.	no
QuantitativeAttribute	A quantifiable piece of information that is attributed to an Entity, Activity or AgenticEntity.	yes
MolecularFormula	A structure descriptor which identifies each constituent element by its chemical symbol and indicates the number of atoms of each element found in each discrete molecule of that compound.	no
CalculatedProperty	Abstract QualitativeAttribute representing a property computed by a Simulation. Concrete subclasses carry the property-specific output values and the computational settings used to produce them. Linked from Simulation via the calculated_property slot.	no
Temperature	A physical quantity that quantitatively expresses the attribute of hotness or coldness.	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
Piezoelectricity	Piezoelectric response of a non-centrosymmetric material, described by the piezoelectric tensor. Relevant for piezocatalysis applications.	no
GrainBoundaries	Grain boundary structure and energetics from atomistic simulation. Relevant for understanding polycrystalline catalyst behaviour, sintering, and charge/defect segregation.	no
PHValue		no
PhononDispersion	Phonon dispersion relations computed from interatomic force constants, providing access to vibrational frequencies, thermodynamic quantities, and dynamical stability (imaginary modes).	no
Surfaces	Surface properties of a catalyst computed from a periodic slab model, including surface energy, Miller index, slab thickness, and vacuum spacing. Central to heterogeneous catalysis modelling.	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
SMILES	A structure descriptor that denotes a molecular structure as a graph and conforms to the SMILES format specification.	no
InChIKey		no

Properties

Range: String

Identifier and Mapping Information

Schema Source

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

Mappings

Mapping Type	Mapped Value
self	prov:value
native	coremeta4cat:value

LinkML Source

name: value
description: A slot to provide the literal value of an attribute.
in_subset:
- domain_agnostic_core
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: prov:value
alias: value
domain_of:
- QualitativeAttribute
- QuantitativeAttribute
range: string