material
Cs2UMoO7
ID:
mp-581443
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-2.778 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.935 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 MauguinPca21 [29] |
HallP 2c 2ac |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 0 0> | <0 0 1> | 156.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 156.9 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 156.9 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 156.9 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 156.9 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 156.9 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 156.9 |
| ZnO (mp-2133) | <1 0 1> | <0 0 1> | 156.9 |
| GaSb (mp-1156) | <1 0 0> | <0 0 1> | 156.9 |
| SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 156.9 |
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 |
|---|---|---|---|
| Mo2P2O11 (mp-637201) | 0.6580 | 0.016 | 3 |
| Re2P2O11 (mp-647218) | 0.6370 | 0.000 | 3 |
| BaV3O8 (mp-32499) | 0.6140 | 0.004 | 3 |
| P2W2O11 (mp-19522) | 0.6574 | 0.000 | 3 |
| BaV3O8 (mp-565300) | 0.6124 | 0.004 | 3 |
| BaMo2P3O14 (mp-640584) | 0.5574 | 0.000 | 4 |
| Rb3Mo4(P2O11)2 (mp-579214) | 0.5124 | 0.000 | 4 |
| K4Ba(SiO3)3 (mp-558347) | 0.6003 | 0.002 | 4 |
| Cs5Bi(MoO4)4 (mp-644925) | 0.6233 | 0.000 | 4 |
| Mo3P5Pb3O23 (mp-704436) | 0.5695 | 0.000 | 4 |
| K8Ti5P2(O4F11)2 (mp-684010) | 0.7033 | 0.000 | 5 |
| K2Cr2HgCl2O7 (mp-566274) | 0.6004 | 0.010 | 5 |
| BaNbTePO8 (mp-560794) | 0.7265 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Cs_sv U Mo_pv O |
Final Energy/Atom-7.3339 eV |
Corrected Energy-1069.4436 eV
-1069.4436 eV = -968.0793 eV (uncorrected energy) - 58.9924 eV (MP Anion Correction) - 42.3720 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 245387
Submitted by
User remarks:
- Dicesium uranyloxomolybdate(VI)
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)