Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.980 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density7.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 + Bi(BO2)3 |
Band Gap0.000 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 MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 288.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 288.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 288.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 166.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 288.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 192.0 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 166.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 288.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 192.0 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 135.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 135.8 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 166.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 288.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 96.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 288.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 192.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 135.8 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 288.0 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 192.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 192.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 288.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 135.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 166.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 288.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 166.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 288.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 288.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 288.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 192.0 |
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 |
---|---|---|---|
CaBiSbO5 (mvc-8800) | 0.7322 | 0.111 | 4 |
LiSn2(SO4)3 (mp-768785) | 0.5822 | 0.089 | 4 |
CdGe(BiO3)2 (mp-555027) | 0.6599 | 0.000 | 4 |
Cd2AsO4F (mp-541677) | 0.7277 | 0.000 | 4 |
Cd2PO4F (mp-557910) | 0.6443 | 0.000 | 4 |
Ca2W3O8 (mvc-8110) | 0.6200 | 0.282 | 3 |
Ge3(BiO3)4 (mp-23560) | 0.4025 | 0.000 | 3 |
Mn4(PO4)3 (mp-31944) | 0.5929 | 0.025 | 3 |
Ni4(PO4)3 (mp-540302) | 0.6271 | 0.040 | 3 |
Si3(BiO3)4 (mp-23331) | 0.4054 | 0.000 | 3 |
FeRe14Cu4(Mo3S20)2 (mp-682554) | 0.7494 | 0.035 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: Bi B O |
Final Energy/Atom-6.5253 eV |
Corrected Energy-264.8179 eV
-264.8179 eV = -247.9629 eV (uncorrected energy) - 16.8550 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)