Final Magnetic Moment0.002 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-1.977 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density7.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVBiO4 + Bi2O3 |
Band Gap2.161 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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) | <1 0 1> | <1 0 0> | 315.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 189.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 180.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 168.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 189.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 315.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 168.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 126.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 259.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 168.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 107.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 63.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 63.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 189.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 107.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 259.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 252.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 259.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 189.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 315.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 259.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 259.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 189.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 189.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 180.3 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 189.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 199.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 259.1 |
BN (mp-984) | <1 0 1> | <1 1 1> | 199.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 252.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 180.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 315.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 214.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 315.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 315.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 259.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 168.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 63.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 214.1 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 189.7 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 189.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 259.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 63.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 315.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 315.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 180.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 172.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 315.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 63.1 |
LaF3 (mp-905) | <1 1 0> | <0 1 1> | 189.7 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Bi O |
Final Energy/Atom-6.5106 eV |
Corrected Energy-243.5392 eV
-243.5392 eV = -221.3608 eV (uncorrected energy) - 15.4504 eV (MP Anion Correction) - 6.7280 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)