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-1.998 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density7.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVBiO4 + Bi2O3 |
Band Gap2.326 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 [4] |
HallP 2yb |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 1 0> | <1 0 0> | 92.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 234.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 184.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 276.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 194.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 219.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 204.3 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 281.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 351.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 219.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 307.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 259.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 136.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 194.3 |
BN (mp-984) | <1 0 1> | <1 1 0> | 102.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 131.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 307.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 64.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 92.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 323.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 313.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 307.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 234.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 307.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 323.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 276.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 276.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 194.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 323.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 281.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 156.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 92.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 323.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 128.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 64.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 92.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 323.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 313.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 351.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 -1> | 103.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 184.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 64.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 92.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 64.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 92.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 64.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 276.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 276.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 281.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 307.6 |
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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-6.5315 eV |
Corrected Energy-244.2504 eV
-244.2504 eV = -222.0720 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)