Final Magnetic Moment0.000 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-1.689 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density6.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaBiO2 + Bi2O3 |
Band Gap2.551 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/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 0> | 296.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 296.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 296.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 211.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 176.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 296.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 211.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 296.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 296.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 296.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 176.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 296.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 296.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 296.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 237.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 296.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 237.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 296.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 177.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 296.5 |
SiC (mp-7631) | <1 1 1> | <0 1 0> | 237.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 296.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 211.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 237.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 211.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 177.9 |
C (mp-66) | <1 1 0> | <0 1 0> | 296.5 |
C (mp-66) | <1 1 1> | <1 0 -1> | 176.2 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 242.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 105.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 105.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 296.5 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 296.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 211.9 |
C (mp-48) | <0 0 1> | <0 1 0> | 296.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 296.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 237.2 |
C (mp-48) | <1 1 1> | <0 1 0> | 237.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 105.9 |
C (mp-48) | <1 1 0> | <0 1 0> | 237.2 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 296.5 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 -1> | 176.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 211.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 -1> | 176.2 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 296.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 242.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 296.5 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 296.5 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 296.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 296.5 |
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 |
---|---|---|---|
Li3BiO3 (mp-778604) | 0.5696 | 0.090 | 3 |
LiBi3O5 (mp-768997) | 0.5586 | 0.076 | 3 |
Li3BiS4 (mp-766422) | 0.5803 | 0.064 | 3 |
Yb(NdS2)2 (mp-20797) | 0.5830 | 0.264 | 3 |
Na2Sb4O7 (mp-30972) | 0.3067 | 0.000 | 3 |
K2Li3CrO4 (mp-767808) | 0.6598 | 0.070 | 4 |
K2Li3MnO4 (mp-773442) | 0.6873 | 0.034 | 4 |
Li6Ti2S6O (mp-770212) | 0.6343 | 0.051 | 4 |
K2Li3CoO4 (mp-761715) | 0.6874 | 0.000 | 4 |
Ag2Pb8Cl4O7 (mp-667327) | 0.6605 | 0.004 | 4 |
Bi4O5 (mp-684589) | 0.6984 | 0.150 | 2 |
Bi2O3 (mp-23262) | 0.6309 | 0.000 | 2 |
In4Te3 (mp-617281) | 0.6650 | 0.000 | 2 |
Li3P7 (mp-28336) | 0.6446 | 0.000 | 2 |
In4Se3 (mp-19932) | 0.5969 | 0.027 | 2 |
LiCaMgSiN3 (mp-1020108) | 0.7432 | 0.004 | 5 |
Si (mp-644693) | 0.5637 | 0.415 | 1 |
Si (mp-676011) | 0.6371 | 0.447 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Bi O |
Final Energy/Atom-5.3752 eV |
Corrected Energy-149.5871 eV
-149.5871 eV = -139.7550 eV (uncorrected energy) - 9.8321 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)