Final Magnetic Moment1.000 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-1.720 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.381 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. |
Density5.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi(BO2)3 + BiO2 + O2 |
Band Gap0.945 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <0 0 1> | <0 0 1> | 217.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 217.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 217.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 217.4 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 141.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 330.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 243.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 347.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 223.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 217.4 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 235.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 314.5 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 235.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 347.8 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 223.8 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 278.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 324.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 304.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 217.4 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 209.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 223.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 269.6 |
Al (mp-134) | <1 0 0> | <1 1 1> | 209.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 347.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 141.5 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 330.1 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 223.7 |
Al (mp-134) | <1 1 0> | <1 -1 0> | 298.4 |
Al (mp-134) | <1 1 1> | <1 -1 1> | 317.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 330.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 243.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 217.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 235.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 298.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 259.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 149.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 163.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 209.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 298.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 1> | 317.8 |
CdTe (mp-406) | <1 0 0> | <1 -1 1> | 317.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 217.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 223.7 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 298.2 |
LiF (mp-1138) | <1 0 0> | <1 -1 1> | 317.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 269.6 |
LiF (mp-1138) | <1 1 1> | <1 -1 1> | 317.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 -1> | 330.1 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 217.4 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 314.5 |
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 |
---|---|---|---|
Rb4CO6 (mp-674325) | 0.4910 | 0.350 | 3 |
H8CN6 (mp-28551) | 0.6482 | 0.193 | 3 |
Bi5NO10 (mp-31289) | 0.5546 | 0.000 | 3 |
Bi2B2O7 (mp-768910) | 0.3878 | 0.375 | 3 |
HgNO3 (mp-542289) | 0.6606 | 0.000 | 3 |
H6CN4O (mp-24207) | 0.6259 | 0.155 | 4 |
Hg4HN3O10 (mp-722980) | 0.5494 | 0.002 | 4 |
CaTeCO5 (mp-559128) | 0.5418 | 0.000 | 4 |
H9C2N11O8 (mp-707917) | 0.5289 | 0.373 | 4 |
TeC4(BrF3)2 (mp-559902) | 0.5849 | 0.459 | 4 |
SbH6CN3F4 (mp-722866) | 0.6120 | 0.000 | 5 |
Na2Sn2C3(O2F)3 (mp-560327) | 0.6164 | 0.052 | 5 |
RbSb2C2O4F5 (mp-560900) | 0.5448 | 0.016 | 5 |
NiH4C2(S2N)2 (mp-600159) | 0.6234 | 0.085 | 5 |
SbH3CS2N (mp-698424) | 0.6264 | 0.542 | 5 |
H8C2SeS2(N2Cl)2 (mp-707208) | 0.6220 | 0.056 | 6 |
CdH8C2S2(BrN2)2 (mp-697260) | 0.6293 | 0.042 | 6 |
ZnH8C2I2(N2O)2 (mp-697957) | 0.7361 | 0.064 | 6 |
NpH16C4N8ClO6 (mp-698125) | 0.7028 | 0.009 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi B O |
Final Energy/Atom-6.6980 eV |
Corrected Energy-149.3988 eV
-149.3988 eV = -147.3551 eV (uncorrected energy) - 2.0437 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)