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Slot: value

A slot to provide the literal value of an attribute.

URI: prov:value Alias: value

Applicable Classes

Name Description Modifies Slot
ElectricPotential A quantitative measure of electric potential difference or voltage. no
PhononDispersion Phonon dispersion relations computed from interatomic force constants,
providing access to vibrational frequencies, thermodynamic quantities,
and dynamical stability (imaginary modes).		 no
Atmosphere A qualitative descriptor of the gaseous environment or atmospheric
conditions during a process (e.g. "air", "N2", "5% H2/Ar").		 no
PHValue no
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
Mass The strength of a body's gravitational attraction to other bodies. no
SMILES A structure descriptor that denotes a molecular structure as a graph and conforms to the SMILES format specification. no
PlaneAngle A quantitative measure of a plane angle (e.g. scattering angle in degrees). no
CalcinationGaseousEnvironment The specific gaseous environment maintained during a calcination step
(e.g. "air", "N2", "10% O2/N2").		 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
MolarEquivalent A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. no
DielectricTensors Dielectric tensor computed from density functional perturbation theory (DFPT).
Characterises the optical and static dielectric response of a material.		 no
Piezoelectricity Piezoelectric response of a non-centrosymmetric material, described by the
piezoelectric tensor. Relevant for piezocatalysis applications.		 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
ElasticConstants Elastic mechanical properties of a material derived from the elastic tensor,
including bulk modulus, shear modulus, and Young's modulus.		 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
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
MassToChargeRatio Ratio of mass to electric charge (m/z) in mass spectrometry. 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
EnergyQuantity A quantitative measure of energy (eV, keV, kJ/mol, etc.). no
Wavenumber Reciprocal of wavelength; number of wave cycles per unit length (cm^-1). 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
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
ElectricCurrent A quantitative measure of electric current (e.g. faradaic current in an electrochemical cell). no
Area A quantitative measure of surface area (e.g. active electrode area). no
Density A measure of the mass per unit volume of a substance. no
AmountOfSubstance The total amount of substance used in a ChemicalReaction. 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
AngularVelocity Rate of rotational motion, typically expressed in revolutions per minute. no
PercentageOfTotal A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. no
VesselType A qualitative descriptor of the type of reaction or synthesis vessel
used (e.g. "autoclave", "round-bottom flask", "Schlenk tube").		 no
MolarMass A Mass (physical quality) that quantifies the mass of a homogeneous ChemicalSubstance containing 6.02 x 10^23 atoms or molecules. 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
QuantitativeAttribute A quantifiable piece of information that is attributed to an Entity, Activity or AgenticEntity. yes
InChIKey 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
Ferroelectrics Ferroelectric properties computed from DFT, including spontaneous
polarization, switching barrier, and coercive field. Relevant for
ferroelectric-photocatalyst design.		 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
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
Pressure no
PowerQuantity Rate of energy transfer per unit time (e.g. laser power in mW). no
HeatingRate Rate of temperature change per unit time during a thermal ramp. no
LengthQuantity A quantitative measure of length or spatial dimension (nm, mm, cm). no
InChi A structure descriptor which conforms to the InChI format specification. no
OperationMode A qualitative descriptor of the operation mode of an instrument or
process (e.g. "transmission", "reflection", "AC", "DC", "full-scan").		 no
QualitativeAttribute A piece of information that is attributed to an Entity, Activity or AgenticEntity. yes
Concentration A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. no
Volume A measure of regions in three-dimensional space. no

Properties

Identifier and Mapping Information

Schema Source

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