material
UCdO4
ID:
mp-14000
DOI:
10.17188/1189872
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.880 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density8.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUCdO4 |
Band Gap1.947 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 116.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 271.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 283.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 374.2 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.3 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.3 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.5 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 322.6 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 271.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.7 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 206.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 271.0 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 193.6 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 271.0 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 258.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 116.1 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 167.8 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 116.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 348.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 232.3 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 271.0 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 206.5 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.5 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.6 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 271.0 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 193.6 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 206.5 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 245.2 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 242.1 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 271.0 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.6 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.3 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 348.4 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 167.8 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 129.1 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 121.1 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 279.6 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 279.6 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 271.0 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 193.6 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 90.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 167.8 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.0 |
| Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 279.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 51.6 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 38.7 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SrPuO4 (mp-8146) | 0.2534 | 0.000 | 3 |
| SrUO4 (mp-36329) | 0.2829 | 0.001 | 3 |
| U(BiO3)2 (mp-27775) | 0.4937 | 0.000 | 3 |
| SrPuO4 (mp-654798) | 0.2579 | 0.000 | 3 |
| CaUO4 (mp-3960) | 0.2263 | 0.000 | 3 |
| PbF2 (mp-685150) | 0.7244 | 0.003 | 2 |
| MnF2 (mp-615152) | 0.7018 | 0.052 | 2 |
| CeSe2 (mp-1080348) | 0.7061 | 0.014 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Cd O |
Final Energy/Atom-7.7437 eV |
Corrected Energy-49.2099 eV
Uncorrected energy = -46.4619 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -49.2099 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 26427
Submitted by
User remarks:
- Cadmium uranate - alpha
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)