Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.081 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density5.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 + O2 + Bi(BO2)3 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <0 0 1> | <0 0 1> | 217.4 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 217.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 217.4 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 217.4 |
| AlN (mp-661) | <1 1 1> | <0 1 -1> | 141.5 |
| GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 330.1 |
| GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 243.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 347.8 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 223.7 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 217.4 |
| GaN (mp-804) | <1 0 0> | <0 1 -1> | 235.8 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 314.5 |
| GaN (mp-804) | <1 1 0> | <0 1 -1> | 235.8 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 347.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 223.8 |
| SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 278.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 324.5 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 304.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 217.4 |
| KCl (mp-23193) | <1 0 0> | <1 1 1> | 209.9 |
| KCl (mp-23193) | <1 1 0> | <1 0 -1> | 223.7 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 269.6 |
| Al (mp-134) | <1 0 0> | <1 1 1> | 209.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 347.8 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 141.5 |
| InAs (mp-20305) | <1 0 0> | <0 1 -1> | 330.1 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 223.7 |
| Al (mp-134) | <1 1 0> | <1 -1 0> | 298.4 |
| Al (mp-134) | <1 1 1> | <1 -1 1> | 317.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 330.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 243.0 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 217.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 235.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 298.2 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 259.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 149.1 |
| LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 163.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 209.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 298.4 |
| KTaO3 (mp-3614) | <1 1 1> | <1 -1 1> | 317.8 |
| CdTe (mp-406) | <1 0 0> | <1 -1 1> | 317.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 217.4 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 223.7 |
| CdS (mp-672) | <1 0 1> | <1 0 -1> | 298.2 |
| LiF (mp-1138) | <1 0 0> | <1 -1 1> | 317.8 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 269.6 |
| LiF (mp-1138) | <1 1 1> | <1 -1 1> | 317.8 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 -1> | 330.1 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 217.4 |
| TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 314.5 |
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 |
|---|---|---|---|
| CaTeCO5 (mp-559128) | 0.6368 | 0.000 | 4 |
| LiBiB2O5 (mp-768736) | 0.5957 | 0.090 | 4 |
| Na2Co(NO3)4 (mp-645487) | 0.5043 | 0.000 | 4 |
| CuH2N2O7 (mp-707484) | 0.5968 | 0.268 | 4 |
| Mo2H3(CO2)4 (mp-743952) | 0.6119 | 0.392 | 4 |
| B17F27 (mp-30935) | 0.6464 | 0.152 | 2 |
| CO2 (mp-995198) | 0.7383 | 0.324 | 2 |
| TlNO3 (mp-557704) | 0.6565 | 0.004 | 3 |
| Pr(NO5)3 (mp-1006616) | 0.5529 | 0.000 | 3 |
| RbNO3 (mp-5073) | 0.6565 | 0.000 | 3 |
| AgN3O4 (mp-644729) | 0.6495 | 0.170 | 3 |
| Bi2B2O7 (mp-768910) | 0.5332 | 0.021 | 3 |
| KCBr(NO2)2 (mp-558178) | 0.6397 | 0.477 | 5 |
| Li3SbN3(O3F)3 (mp-769129) | 0.6144 | 0.096 | 5 |
| Na2Sn2C3(O2F)3 (mp-560327) | 0.7193 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points48 |
U Values-- |
PseudopotentialsVASP PAW: Bi B O |
Final Energy/Atom-6.6954 eV |
Corrected Energy-149.3422 eV
-149.3422 eV = -147.2985 eV (uncorrected energy) - 2.0437 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)