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-2.291 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density3.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsVSO6 |
Band Gap2.424 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 256.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 256.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 141.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 141.0 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 164.9 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 256.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 256.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 256.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 141.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 256.7 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 256.7 |
InP (mp-20351) | <1 1 0> | <1 1 -1> | 199.5 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 134.8 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 256.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 134.8 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 1> | 159.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 180.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 256.7 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2Cr4O13 (mp-780181) | 0.6552 | 0.090 | 3 |
Rb2GeO3 (mp-556051) | 0.6486 | 0.000 | 3 |
ReBiO5 (mvc-7493) | 0.6535 | 0.056 | 3 |
Rb2SiO3 (mp-16194) | 0.6572 | 0.000 | 3 |
Cs2GeO3 (mp-573150) | 0.6091 | 0.000 | 3 |
LiCr2P3O13 (mp-780125) | 0.4884 | 0.083 | 4 |
LiMo2P3O13 (mp-705380) | 0.5883 | 0.054 | 4 |
LiP3W2O13 (mp-763650) | 0.6343 | 0.101 | 4 |
BaMgP2O7 (mp-18343) | 0.6375 | 0.000 | 4 |
KMo2P3O13 (mp-566874) | 0.5224 | 0.000 | 4 |
Se2O5 (mp-27358) | 0.7152 | 0.000 | 2 |
Rb2Cu3H2S3O14 (mp-697969) | 0.7261 | 0.250 | 5 |
Tl3Hg2S3ClO12 (mp-554279) | 0.6896 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Cs_sv V_pv S O |
Final Energy/Atom-6.4289 eV |
Corrected Energy-515.3534 eV
-515.3534 eV = -462.8798 eV (uncorrected energy) - 39.0176 eV (MP Anion Correction) - 13.4560 eV (MP Advanced Correction)
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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)