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-1.760 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoAs2O7 |
Band Gap2.997 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 122.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 140.3 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 108.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 245.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 210.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 280.6 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 262.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 245.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 276.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 276.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 245.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 298.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 276.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 298.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 298.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 245.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 280.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 122.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 280.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 280.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 223.7 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 280.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 210.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 280.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 210.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 210.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 210.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 276.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 276.2 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 122.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 298.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 236.9 |
Al (mp-134) | <1 0 0> | <1 0 1> | 245.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 298.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 276.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 -1> | 262.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 245.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 298.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 223.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 210.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 92.1 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 298.2 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 122.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 140.3 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 245.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 -1> | 108.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 140.3 |
Si (mp-149) | <1 0 0> | <0 0 1> | 210.5 |
Si (mp-149) | <1 1 0> | <0 0 1> | 210.5 |
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 |
---|---|---|---|
MgW2O7 (mvc-7373) | 0.5470 | 0.246 | 3 |
BiMoO5 (mvc-7841) | 0.5694 | 0.220 | 3 |
As2WO7 (mvc-7961) | 0.4275 | 0.069 | 3 |
CaCr2O7 (mvc-7384) | 0.5338 | 0.079 | 3 |
MgCr2O7 (mvc-7371) | 0.5071 | 1.234 | 3 |
BaV(AsO4)2 (mp-566358) | 0.5700 | 0.000 | 4 |
Li2Sn(PO3)6 (mp-757479) | 0.6173 | 0.085 | 4 |
Rb2V(PO4)2 (mp-652776) | 0.6274 | 0.000 | 4 |
Rb2V(PO4)2 (mp-19481) | 0.6536 | 0.033 | 4 |
KV2PO8 (mp-566975) | 0.6460 | 0.000 | 4 |
V2O5 (mp-849565) | 0.6743 | 0.026 | 2 |
Ca2Cu2Si3(HO3)4 (mp-696360) | 0.7241 | 0.200 | 5 |
VPH5NO6 (mp-743872) | 0.7313 | 0.070 | 5 |
LiVP3HO10 (mp-849441) | 0.5196 | 0.102 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv As O |
Final Energy/Atom-6.3948 eV |
Corrected Energy-289.5807 eV
-289.5807 eV = -255.7926 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 14.1240 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)