Final Magnetic Moment4.646 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-1.597 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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 ToCoBiO3 + Bi4O7 + Bi2O3 |
Band Gap0.448 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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 151.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 151.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 151.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 151.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 151.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 151.9 |
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) | 0.2379 | 0.029 | 3 |
Ti(Bi3O5)4 (mp-23494) | 0.2556 | 0.007 | 3 |
Co(Bi5O8)5 (mp-761980) | 0.2346 | 0.036 | 3 |
Mn(Bi3O5)4 (mp-541432) | 0.2572 | 0.045 | 3 |
Mn(Bi5O8)5 (mp-763158) | 0.2599 | 0.029 | 3 |
LiMnPO4 (mp-861467) | 0.6883 | 0.065 | 4 |
LiFePO4 (mp-762555) | 0.6823 | 0.083 | 4 |
KCuPO4 (mp-649472) | 0.6690 | 0.000 | 4 |
LiFePO4 (mp-761462) | 0.6897 | 0.096 | 4 |
MnZnBiO5 (mvc-7842) | 0.6885 | 0.184 | 4 |
Bi25O38 (mp-766354) | 0.7289 | 0.042 | 2 |
Bi19O30 (mp-773884) | 0.3108 | 0.050 | 2 |
Bi2O3 (mp-759526) | 0.6556 | 0.034 | 2 |
Bi13O20 (mp-32597) | 0.5055 | 0.033 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Bi O |
Final Energy/Atom-5.7233 eV |
Corrected Energy-1223.1170 eV
-1223.1170 eV = -1133.2202 eV (uncorrected energy) - 84.2748 eV (MP Anion Correction) - 5.6220 eV (MP Advanced 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)