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 OrderingNon-magnetic |
Formation Energy / Atom-1.103 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. |
Density8.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 + O2 |
Band Gap0.233 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 MauguinPcab [61] |
Hall-P 2bc 2ac |
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 |
|---|---|---|---|
| K3Sb7(SO3)3 (mp-559272) | 0.7118 | 0.007 | 4 |
| K3Nb2AsSe11 (mp-542545) | 0.6873 | 0.000 | 4 |
| Bi2Te2WO10 (mp-566831) | 0.6362 | 0.001 | 4 |
| HoTeClO3 (mp-559805) | 0.7103 | 0.000 | 4 |
| Li3VOF6 (mp-765240) | 0.6913 | 0.077 | 4 |
| TiO2 (mp-430) | 0.4888 | 0.065 | 2 |
| MgH2 (mp-568441) | 0.5840 | 0.043 | 2 |
| SnO2 (mp-562610) | 0.5897 | 0.286 | 2 |
| MgH2 (mp-569051) | 0.5582 | 0.040 | 2 |
| HfO2 (mp-352) | 0.6047 | 0.000 | 2 |
| BaLaCl5 (mp-770427) | 0.5842 | 0.063 | 3 |
| Ba2YCl7 (mp-768973) | 0.5651 | 0.079 | 3 |
| Ho2(Ni2B)5 (mp-568440) | 0.5592 | 0.000 | 3 |
| Li2VF6 (mp-868266) | 0.5323 | 0.088 | 3 |
| LiFeF4 (mp-776803) | 0.4856 | 0.070 | 3 |
| CsTmSeCl2O3 (mp-556414) | 0.7149 | 0.000 | 5 |
| UTa2S6Cl6O (mp-866812) | 0.6484 | 0.000 | 5 |
| CsYSeCl2O3 (mp-555160) | 0.7113 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: Bi O |
Final Energy/Atom-5.2363 eV |
Corrected Energy-321.3267 eV
-321.3267 eV = -293.2351 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)