Final Magnetic Moment0.222 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-1.609 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density8.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi4O7 + Bi2O3 + ZnO |
Band Gap0.918 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 MauguinP3 [143] |
HallP 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 187.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 187.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 264.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 187.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 187.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 132.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 187.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 264.6 |
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 |
---|---|---|---|
Fe(Bi5O8)5 (mp-765035) | 0.2490 | 0.029 | 3 |
Ti(Bi3O5)4 (mp-23494) | 0.3845 | 0.007 | 3 |
Co(Bi5O8)5 (mp-706332) | 0.3009 | 0.032 | 3 |
Ga(Bi3O5)4 (mp-28632) | 0.3665 | 0.030 | 3 |
Zn(Bi19O30)2 (mp-685869) | 0.2112 | 0.040 | 3 |
K2LiNbO4 (mp-759900) | 0.6432 | 0.000 | 4 |
LiMnPO4 (mp-859138) | 0.6548 | 0.090 | 4 |
LiMnPO4 (mp-861467) | 0.6233 | 0.065 | 4 |
LiFePO4 (mp-766763) | 0.6352 | 0.060 | 4 |
LiFePO4 (mp-761462) | 0.6168 | 0.096 | 4 |
Bi25O38 (mp-766354) | 0.5438 | 0.042 | 2 |
Bi19O30 (mp-773884) | 0.2349 | 0.050 | 2 |
Bi2O3 (mp-759526) | 0.4990 | 0.034 | 2 |
Bi2O3 (mp-684747) | 0.6139 | 0.037 | 2 |
Bi13O20 (mp-32597) | 0.4659 | 0.033 | 2 |
Li3CoPCO7 (mp-775230) | 0.6996 | 0.066 | 5 |
Li3FePCO7 (mp-767347) | 0.6907 | 0.058 | 5 |
Li3CrPCO7 (mp-767343) | 0.7001 | 0.084 | 5 |
Li3CrPCO7 (mp-767892) | 0.7005 | 0.086 | 5 |
Li3CrPCO7 (mp-767890) | 0.6920 | 0.085 | 5 |
Na3LiMnBPO7 (mp-763842) | 0.6574 | 0.077 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Bi O |
Final Energy/Atom-5.6878 eV |
Corrected Energy-605.2259 eV
-605.2259 eV = -563.0885 eV (uncorrected energy) - 42.1374 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)