Final Magnetic Moment1.938 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-1.417 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.218 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. |
Density4.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiAsO4 + O2 + As2O5 |
Band Gap0.007 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/c [14] |
Hall-P 2yn |
Point Group2/m |
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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 301.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 250.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 250.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 200.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.9 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 50.2 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 250.9 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 91.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 273.4 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 92.7 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 278.0 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 200.8 |
| Al (mp-134) | <1 0 0> | <1 0 -1> | 273.4 |
| Al (mp-134) | <1 1 0> | <1 0 -1> | 91.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 200.8 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 91.1 |
| CdTe (mp-406) | <1 1 0> | <1 0 -1> | 182.3 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 301.1 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 301.1 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 301.1 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 91.1 |
| GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 91.1 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 118.0 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 250.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 92.7 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 273.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 91.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 273.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 91.1 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 278.0 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 200.8 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 301.1 |
| TePb (mp-19717) | <1 1 0> | <1 0 -1> | 182.3 |
| Ag (mp-124) | <1 0 0> | <1 0 -1> | 273.4 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 200.8 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 200.8 |
| LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 250.9 |
| LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 250.9 |
| MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 118.0 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 278.0 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 182.3 |
| NdGaO3 (mp-3196) | <0 0 1> | <1 0 -1> | 91.1 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 301.1 |
| NdGaO3 (mp-3196) | <0 1 1> | <1 0 -1> | 273.4 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 301.1 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 273.4 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 185.4 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 250.9 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 273.4 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 150.6 |
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 |
|---|---|---|---|
| CaMn2(P2O7)2 (mvc-11957) | 0.6151 | 0.027 | 4 |
| KAg(PO3)2 (mp-557874) | 0.6392 | 0.000 | 4 |
| VP2Pb2O9 (mp-645799) | 0.6328 | 0.001 | 4 |
| LiSb3(PO5)2 (mp-758492) | 0.6035 | 0.065 | 4 |
| LiTiV3O10 (mp-771609) | 0.6324 | 0.070 | 4 |
| MgTe2O7 (mvc-6996) | 0.5512 | 0.240 | 3 |
| Co(GeO3)2 (mvc-8361) | 0.6471 | 0.154 | 3 |
| Sn3(AsO4)4 (mvc-6184) | 0.4676 | 0.184 | 3 |
| Co3P4O15 (mp-850473) | 0.6236 | 0.091 | 3 |
| Cs2SiO3 (mp-505734) | 0.6281 | 0.000 | 3 |
| Sr2AlGaSn2O7 (mvc-10801) | 0.6337 | 0.303 | 5 |
| KNaCu3S3O13 (mp-554726) | 0.6220 | 0.000 | 5 |
| LiMnPH2O5 (mp-850427) | 0.6581 | 0.094 | 5 |
| K2LiVPO6 (mp-764301) | 0.6835 | 0.087 | 5 |
| LiFePH2O5 (mp-778919) | 0.6627 | 0.095 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Bi As O |
Final Energy/Atom-5.6782 eV |
Corrected Energy-283.6715 eV
-283.6715 eV = -261.1983 eV (uncorrected energy) - 22.4733 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)