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-1.284 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.239 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. |
Density5.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiAsO4 + O2 |
Band Gap0.029 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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 1 0> | <1 0 1> | 257.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 173.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 270.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 156.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 89.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 231.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 171.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 135.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 267.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 267.1 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 267.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 257.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 57.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 289.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 234.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 270.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 173.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 257.3 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 289.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 316.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 85.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 316.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 203.0 |
GaSe (mp-1943) | <1 1 1> | <0 1 1> | 234.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 171.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 234.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 267.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 316.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 203.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 173.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 135.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 67.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 171.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 257.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 85.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 257.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 234.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 267.1 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 257.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 316.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 234.8 |
Al (mp-134) | <1 0 0> | <1 0 1> | 257.3 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 267.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 231.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 171.5 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 234.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 156.5 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 115.7 |
Al (mp-134) | <1 1 0> | <0 1 1> | 234.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 267.1 |
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 |
---|---|---|---|
Ni3(PO4)4 (mp-697806) | 0.6886 | 0.240 | 3 |
TaAsO5 (mvc-5357) | 0.3559 | 0.165 | 3 |
SbAsO5 (mvc-5268) | 0.2423 | 0.178 | 3 |
Si2WO7 (mvc-4514) | 0.7139 | 0.363 | 3 |
In2(PS3)3 (mp-27753) | 0.6837 | 0.000 | 3 |
Li2MnP2O7 (mp-780758) | 0.6188 | 0.093 | 4 |
Li2Cu(PO3)3 (mp-780731) | 0.6098 | 0.105 | 4 |
Ga2Te3(HO2)6 (mp-543040) | 0.6013 | 0.030 | 4 |
MgH2Cl2O (mp-24337) | 0.6011 | 0.000 | 4 |
Fe2P2H4O9 (mp-634459) | 0.6228 | 0.000 | 4 |
Na6TeP6(H2O5)6 (mp-707787) | 0.6510 | 0.167 | 5 |
CoPH6O6F (mp-743618) | 0.6484 | 0.007 | 5 |
CaAl2Si2(H2O5)2 (mp-733653) | 0.6102 | 0.024 | 5 |
LiMnP3(HO5)2 (mp-780095) | 0.5987 | 0.232 | 5 |
LiFeP3(HO5)2 (mp-781053) | 0.6360 | 0.195 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6776 | 0.030 | 6 |
NaH2CSO4F3 (mp-601202) | 0.6820 | 0.162 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi As O |
Final Energy/Atom-5.5372 eV |
Corrected Energy-169.0885 eV
-169.0885 eV = -155.0427 eV (uncorrected energy) - 14.0458 eV (MP Anion 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)