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
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
Ferroelectrics	Ferroelectric properties computed from DFT, including spontaneous polarization, switching barrier, and coercive field. Relevant for ferroelectric-photocatalyst design.	no
InChi	A structure descriptor which conforms to the InChI format specification.	no
SMILES	A structure descriptor that denotes a molecular structure as a graph and conforms to the SMILES format specification.	no
Density	A measure of the mass per unit volume of a substance.	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
GrainBoundaries	Grain boundary structure and energetics from atomistic simulation. Relevant for understanding polycrystalline catalyst behaviour, sintering, and charge/defect segregation.	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
MolarEquivalent	A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction.	no
PercentageOfTotal	A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction.	no
PowerQuantity	Rate of energy transfer per unit time (e.g. laser power in mW).	no
QualitativeAttribute	A piece of information that is attributed to an Entity, Activity or AgenticEntity.	yes
EnergyQuantity	A quantitative measure of energy (eV, keV, kJ/mol, etc.).	no
QuantitativeAttribute	A quantifiable piece of information that is attributed to an Entity, Activity or AgenticEntity.	yes
OperationMode	A qualitative descriptor of the operation mode of an instrument or process (e.g. "transmission", "reflection", "AC", "DC", "full-scan").	no
CalcinationGaseousEnvironment	The specific gaseous environment maintained during a calcination step (e.g. "air", "N2", "10% O2/N2").	no
Pressure		no
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
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
PlaneAngle	A quantitative measure of a plane angle (e.g. scattering angle in degrees).	no
AngularVelocity	Rate of rotational motion, typically expressed in revolutions per minute.	no
Concentration	A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture.	no
AmountOfSubstance	The total amount of substance used in a ChemicalReaction.	no
PHValue		no
Temperature	A physical quantity that quantitatively expresses the attribute of hotness or coldness.	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
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
Piezoelectricity	Piezoelectric response of a non-centrosymmetric material, described by the piezoelectric tensor. Relevant for piezocatalysis applications.	no
Mass	The strength of a body's gravitational attraction to other bodies.	no
ElectricPotential	A quantitative measure of electric potential difference or voltage.	no
ElasticConstants	Elastic mechanical properties of a material derived from the elastic tensor, including bulk modulus, shear modulus, and Young's modulus.	no
Wavenumber	Reciprocal of wavelength; number of wave cycles per unit length (cm^-1).	no
LengthQuantity	A quantitative measure of length or spatial dimension (nm, mm, cm).	no
VesselType	A qualitative descriptor of the type of reaction or synthesis vessel used (e.g. "autoclave", "round-bottom flask", "Schlenk tube").	no
Atmosphere	A qualitative descriptor of the gaseous environment or atmospheric conditions during a process (e.g. "air", "N2", "5% H2/Ar").	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
InChIKey		no
Volume	A measure of regions in three-dimensional space.	no
Duration	A quantitative measure of elapsed time (duration of a process step).	no
VolumeFlowRate	Volume of fluid passing a given point per unit time.	no
MassToChargeRatio	Ratio of mass to electric charge (m/z) in mass spectrometry.	no
SamplePretreatment	A qualitative descriptor of the pre-treatment applied to a sample before a process or measurement (e.g. "reduction at 300 °C", "outgassing").	no
DielectricTensors	Dielectric tensor computed from density functional perturbation theory (DFPT). Characterises the optical and static dielectric response of a material.	no
MolarMass	A Mass (physical quality) that quantifies the mass of a homogeneous ChemicalSubstance containing 6.02 x 10^23 atoms or molecules.	no
HeatingRate	Rate of temperature change per unit time during a thermal ramp.	no
HeatingProcedure	A qualitative descriptor of the thermal programme or heating procedure applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").	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

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