Final Magnetic Moment0.214 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-1.598 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density8.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi4O7 + Bi2O3 + ZnO |
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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
MgO (mp-1265) | <1 1 0> | <0 0 1> | 152.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 152.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 152.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 152.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 152.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 152.5 |
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 |
---|---|---|---|
Fe(Bi5O8)5 (mp-765035) | 0.3699 | 0.029 | 3 |
GaBi25O39 (mp-849761) | 0.3900 | 0.021 | 3 |
FeBi25O39 (mp-761437) | 0.3819 | 0.025 | 3 |
Zn(Bi19O30)2 (mp-773918) | 0.2112 | 0.029 | 3 |
Co(Bi5O8)5 (mp-706332) | 0.3944 | 0.032 | 3 |
K2LiNbO4 (mp-759900) | 0.6578 | 0.000 | 4 |
LiMnPO4 (mp-859138) | 0.6294 | 0.090 | 4 |
LiMnPO4 (mp-861467) | 0.6227 | 0.065 | 4 |
LiFePO4 (mp-766763) | 0.6302 | 0.060 | 4 |
LiFePO4 (mp-761462) | 0.6173 | 0.096 | 4 |
Bi25O38 (mp-766354) | 0.4071 | 0.042 | 2 |
Bi19O30 (mp-773884) | 0.2709 | 0.050 | 2 |
Bi2O3 (mp-759526) | 0.4007 | 0.034 | 2 |
Bi2O3 (mp-684747) | 0.4773 | 0.037 | 2 |
Bi13O20 (mp-32597) | 0.5007 | 0.033 | 2 |
Li3CoPCO7 (mp-775230) | 0.7444 | 0.066 | 5 |
Li3FePCO7 (mp-767347) | 0.7376 | 0.058 | 5 |
Li3NiPCO7 (mp-767326) | 0.7496 | 0.073 | 5 |
Li3NiPCO7 (mp-767870) | 0.7434 | 0.077 | 5 |
Li3NiPCO7 (mp-767867) | 0.7374 | 0.077 | 5 |
Na3LiMnBPO7 (mp-763842) | 0.7361 | 0.077 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Bi O |
Final Energy/Atom-5.6766 eV |
Corrected Energy-1208.2473 eV
-1208.2473 eV = -1123.9725 eV (uncorrected energy) - 84.2748 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)