Composition and ion schema
PerovskiteChemicalSection¶
inherits from: nomad.datamodel.data.ArchiveSection
properties:
| name | type | |
|---|---|---|
| common_name | str |
The common trade name |
| molecular_formula | str |
The molecular formula |
| smiles | str |
The canonical SMILE string |
| iupac_name | str |
The standard IUPAC name |
| cas_number | str |
The CAS number if available |
PerovskiteIonSection¶
inherits from: PerovskiteChemicalSection
properties:
| name | type | |
|---|---|---|
| abbreviation | str |
The standard abbreviation of the ion. If the abbreviation is in the archive, additional data is complemented automatically |
| source_compound_molecular_formula | str |
The molecular formula of the source compound |
| source_compound_smiles | str |
The canonical SMILE string of the source compound |
| source_compound_iupac_name | str |
The standard IUPAC name of the source compound |
| source_compound_cas_number | str |
The CAS number if available of the source compound |
PerovskiteIon¶
description: Abstract class for describing a general perovskite ion.
inherits from: nomad.datamodel.metainfo.basesections.v1.PureSubstance, PerovskiteIonSection
properties:
| name | type | |
|---|---|---|
| abbreviation | str |
The standard abbreviation of the ion. If the abbreviation is in the archive, additional data is complemented automatically |
| pure_substance | nomad.datamodel.metainfo.basesections.v1.PubChemPureSubstanceSection |
Section with properties describing the substance.sub-section |
| source_compound | nomad.datamodel.metainfo.basesections.v1.PubChemPureSubstanceSection |
Section with properties describing the substance.sub-section |
normalization:
The normalizer for the PerovskiteIon class.
Args: archive (EntryArchive): The archive containing the section that is being normalized. logger (BoundLogger): A structlog logger.
PerovskiteAIon¶
inherits from: PerovskiteIon, nomad.datamodel.data.EntryData
normalization:
The normalizer for the PerovskiteIon class.
Args: archive (EntryArchive): The archive containing the section that is being normalized. logger (BoundLogger): A structlog logger.
PerovskiteBIon¶
inherits from: PerovskiteIon, nomad.datamodel.data.EntryData
normalization:
The normalizer for the PerovskiteIon class.
Args: archive (EntryArchive): The archive containing the section that is being normalized. logger (BoundLogger): A structlog logger.
PerovskiteXIon¶
inherits from: PerovskiteIon, nomad.datamodel.data.EntryData
normalization:
The normalizer for the PerovskiteIon class.
Args: archive (EntryArchive): The archive containing the section that is being normalized. logger (BoundLogger): A structlog logger.
PerovskiteIonComponent¶
inherits from: nomad.datamodel.metainfo.basesections.v1.SystemComponent, PerovskiteIonSection
properties:
| name | type | |
|---|---|---|
| coefficient | str |
The stoichiometric coefficient |
| system | PerovskiteIon |
A reference to the component system. |
normalization:
The normalizer for the IonComponent class.
Args: archive (EntryArchive): The archive containing the section that is being normalized. logger (BoundLogger): A structlog logger.
PerovskiteAIonComponent¶
inherits from: PerovskiteIonComponent
properties:
| name | type | |
|---|---|---|
| system | PerovskiteAIon |
A reference to the component system. |
normalization:
The normalizer for the IonComponent class.
Args: archive (EntryArchive): The archive containing the section that is being normalized. logger (BoundLogger): A structlog logger.
PerovskiteBIonComponent¶
inherits from: PerovskiteIonComponent
properties:
| name | type | |
|---|---|---|
| system | PerovskiteBIon |
A reference to the component system. |
normalization:
The normalizer for the IonComponent class.
Args: archive (EntryArchive): The archive containing the section that is being normalized. logger (BoundLogger): A structlog logger.
PerovskiteXIonComponent¶
inherits from: PerovskiteIonComponent
properties:
| name | type | |
|---|---|---|
| system | PerovskiteXIon |
A reference to the component system. |
normalization:
The normalizer for the IonComponent class.
Args: archive (EntryArchive): The archive containing the section that is being normalized. logger (BoundLogger): A structlog logger.
Impurity¶
inherits from: nomad.datamodel.metainfo.basesections.v1.PureSubstanceComponent, PerovskiteChemicalSection
properties:
| name | type | |
|---|---|---|
| abbreviation | str |
The abbreviation used for the additive or impurity. |
| concentration | float |
The concentration of the additive or impurity.unit=1 / centimeter ** 3 |
| pure_substance | nomad.datamodel.metainfo.basesections.v1.PubChemPureSubstanceSection |
Section describing the pure substance that is the component.sub-section |
normalization:
The normalizer for the Impurity class.
Args: archive (EntryArchive): The archive containing the section that is being normalized. logger (BoundLogger): A structlog logger.
PerovskiteCompositionSection¶
inherits from: nomad.datamodel.data.ArchiveSection
properties:
| name | type | |
|---|---|---|
| short_form | str |
|
| long_form | str |
|
| composition_estimate | ['Estimated from XRD data', 'Estimated from precursor solutions', 'Estimated from spectroscopic data', 'Hypothetical compound', 'Literature value', 'Other', 'Theoretical simulation'] |
|
| sample_type | ['Amorphous', 'Colloidal solution', 'Nano rods', 'Other', 'Polycrystalline film', 'Quantum dots', 'Single crystal'] |
|
| dimensionality | ['0D', '1D', '2D', '2D/3D', '3D', 'Other'] |
The dimensionality of the perovskite, i.e. 3D, 2D, 1D (nanorods), quantum dots (0D), etc. |
| band_gap | float |
Band gap of photoabsorber in eV.unit=electron_volt |
| ions_a_site | PerovskiteAIonComponent |
sub-section, repeats |
| ions_b_site | PerovskiteBIonComponent |
sub-section, repeats |
| ions_x_site | PerovskiteXIonComponent |
sub-section, repeats |
| impurities | Impurity |
sub-section, repeats |
| additives | Impurity |
sub-section, repeats |
normalization:
The normalizer for the PerovskiteCompositionSection class.
Args: archive (EntryArchive): The archive containing the section that is being normalized. logger (BoundLogger): A structlog logger.
PerovskiteComposition¶
description: Schema for describing a perovskite composition.
inherits from: PerovskiteCompositionSection, nomad.datamodel.metainfo.basesections.v1.CompositeSystem, nomad.datamodel.data.EntryData
normalization:
The normalizer for the PerovskiteComposition class.
Args: archive (EntryArchive): The archive containing the section that is being normalized. logger (BoundLogger): A structlog logger.