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-1.615 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density7.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaBiO2 + Bi2O3 |
Band Gap2.286 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 263.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 129.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 179.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 129.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 129.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 328.7 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 152.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 259.9 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 137.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 328.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 129.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 129.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 259.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 263.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 137.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 328.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 328.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 328.7 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 328.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 259.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 129.9 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 328.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 179.4 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 129.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 129.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 129.9 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 328.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 328.7 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 328.7 |
C (mp-66) | <1 0 0> | <0 1 0> | 328.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 328.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 129.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 259.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 179.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 328.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 328.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 328.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 129.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 129.9 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 259.9 |
Si (mp-149) | <1 1 0> | <0 0 1> | 129.9 |
C (mp-48) | <1 0 1> | <0 1 0> | 197.2 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 263.0 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 263.0 |
WSe2 (mp-1821) | <1 1 0> | <0 1 0> | 263.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 328.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 259.9 |
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 |
---|---|---|---|
Li3BiO3 (mp-778604) | 0.5597 | 0.095 | 3 |
Cd2Bi6O11 (mp-676923) | 0.6112 | 0.122 | 3 |
Na2CuO2 (mp-769021) | 0.5934 | 0.125 | 3 |
TlSb5S8 (mp-3267) | 0.6539 | 0.004 | 3 |
CdTeO3 (mp-28290) | 0.6535 | 0.000 | 3 |
Tl3Ag3(SbS3)2 (mp-581376) | 0.6090 | 0.000 | 4 |
Li3V2(OF)4 (mp-776500) | 0.6679 | 0.080 | 4 |
Tl3Ag3(AsS3)2 (mp-583184) | 0.5787 | 0.000 | 4 |
MgTaBiO5 (mvc-7416) | 0.6147 | 0.067 | 4 |
TaZnBiO5 (mvc-7449) | 0.6196 | 0.117 | 4 |
Bi2O3 (mp-674644) | 0.7335 | 0.639 | 2 |
Bi2O3 (mp-23262) | 0.5640 | 0.000 | 2 |
Sn16P15 (mp-673683) | 0.5742 | 0.297 | 2 |
Sr10Mn5Zn9(AsO)10 (mp-698622) | 0.7414 | 0.234 | 5 |
Ba2Tl2Zn2Sn3O10 (mvc-2762) | 0.6639 | 0.362 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Bi O |
Final Energy/Atom-5.5201 eV |
Corrected Energy-331.6001 eV
-331.6001 eV = -309.1268 eV (uncorrected energy) - 22.4733 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)