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-1.523 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density7.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 + ZnO |
Band Gap0.226 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 92.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 57.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 276.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 288.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 92.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 92.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 108.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 276.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 276.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 184.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 276.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 288.2 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 177.6 |
Al (mp-134) | <1 1 1> | <0 1 0> | 276.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 92.1 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 184.2 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 191.6 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 230.6 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 276.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 230.6 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 276.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 230.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 288.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 191.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 92.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 92.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 108.7 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 172.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 92.1 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 1> | 108.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 191.6 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 184.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 172.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 115.3 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 172.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 57.6 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 172.9 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 172.9 |
Au (mp-81) | <1 0 0> | <0 1 0> | 276.4 |
C (mp-48) | <0 0 1> | <0 1 0> | 184.2 |
C (mp-48) | <1 0 1> | <0 1 0> | 276.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 276.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 288.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 276.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 177.6 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 172.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 168.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 288.2 |
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 |
---|---|---|---|
LiFe2F5 (mp-777684) | 0.6911 | 0.078 | 3 |
Li5NiO4 (mp-779850) | 0.6656 | 0.091 | 3 |
Na2FeO2 (mp-777915) | 0.6950 | 0.071 | 3 |
MgBi2O5 (mvc-7429) | 0.5607 | 0.029 | 3 |
CdTeO3 (mp-28290) | 0.6405 | 0.000 | 3 |
TaNb2Zn2O8 (mvc-10) | 0.6431 | 0.120 | 4 |
MgAgBiO5 (mvc-7448) | 0.6724 | 0.156 | 4 |
MgSnBiO5 (mvc-7443) | 0.6254 | 0.110 | 4 |
MgTiBiO5 (mvc-7422) | 0.6819 | 0.125 | 4 |
Li3V4(OF3)3 (mp-766144) | 0.6900 | 0.071 | 4 |
Sr2AlCu2BiO7 (mvc-306) | 0.7223 | 0.103 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Bi O |
Final Energy/Atom-5.3062 eV |
Corrected Energy-367.6907 eV
-367.6907 eV = -339.5991 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction)
|
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)