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-1.096 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.164 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. |
Density8.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 + O2 |
Band Gap0.000 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 55.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 235.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 166.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 55.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 235.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 157.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 277.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 161.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 332.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 277.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 221.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 277.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 235.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 192.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 166.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 235.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 332.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 235.4 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 288.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 166.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 157.0 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 166.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 221.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 332.4 |
BN (mp-984) | <1 0 1> | <1 0 1> | 161.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 96.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 55.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 277.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 221.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 166.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 166.2 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 166.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 96.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 221.6 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 313.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 151.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 221.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 110.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 157.0 |
C (mp-66) | <1 0 0> | <0 1 1> | 192.1 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 277.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 277.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 166.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 55.4 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 235.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 151.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 110.8 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 277.0 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 151.6 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 235.4 |
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 |
---|---|---|---|
LiFeF4 (mp-776803) | 0.5253 | 0.073 | 3 |
BaLaCl5 (mp-770427) | 0.5560 | 0.063 | 3 |
Mg(IO3)2 (mp-770718) | 0.6568 | 0.044 | 3 |
Na2ZrF6 (mp-27307) | 0.6551 | 0.000 | 3 |
Li2VF6 (mp-861590) | 0.6613 | 0.083 | 3 |
Li3NbOF6 (mp-769384) | 0.6160 | 0.046 | 4 |
KTe3O6F (mp-554818) | 0.6964 | 0.000 | 4 |
Li3VOF6 (mp-765240) | 0.6843 | 0.073 | 4 |
MgH2 (mp-568441) | 0.6329 | 0.042 | 2 |
SnO2 (mp-562610) | 0.6712 | 0.286 | 2 |
MgH2 (mp-569051) | 0.5867 | 0.040 | 2 |
TiO2 (mp-430) | 0.6441 | 0.065 | 2 |
BRh2 (mp-21502) | 0.6947 | 0.074 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi O |
Final Energy/Atom-5.2401 eV |
Corrected Energy-321.5380 eV
-321.5380 eV = -293.4464 eV (uncorrected energy) - 28.0916 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)