Final Magnetic Moment0.999 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-1.606 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density8.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi4O7 + Bi2O3 |
Band Gap0.347 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 MauguinI23 [197] |
HallI 2 2 3 |
Point Group23 |
Crystal Systemcubic |
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] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <1 0 0> | 218.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 218.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 189.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 218.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 154.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 109.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 154.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 109.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 189.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 218.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 109.3 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 189.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 218.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 218.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 154.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 154.6 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 189.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 218.6 |
C (mp-48) | <0 0 1> | <1 1 1> | 189.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 109.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 109.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 154.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 189.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 154.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 109.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 109.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 218.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 109.3 |
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) | 0.3289 | 0.029 | 3 |
Er(Bi3O5)4 (mp-772790) | 0.2122 | 0.059 | 3 |
Y(Bi3O5)4 (mp-769643) | 0.2816 | 0.058 | 3 |
Bi12PbO20 (mp-667342) | 0.1414 | 0.017 | 3 |
Ho(Bi3O5)4 (mp-769405) | 0.2284 | 0.059 | 3 |
LiNiPO4 (mp-765389) | 0.7276 | 0.084 | 4 |
LiNiPO4 (mp-763061) | 0.6737 | 0.075 | 4 |
LiMnPO4 (mp-766735) | 0.7052 | 0.059 | 4 |
LiCoPO4 (mp-761780) | 0.6747 | 0.075 | 4 |
LiFePO4 (mp-762555) | 0.6702 | 0.083 | 4 |
Bi19O30 (mp-773884) | 0.4319 | 0.050 | 2 |
Bi2O3 (mp-759526) | 0.5841 | 0.034 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi O |
Final Energy/Atom-5.7114 eV |
Corrected Energy-202.5207 eV
-202.5207 eV = -188.4749 eV (uncorrected energy) - 14.0458 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)