Final Magnetic Moment0.998 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-1.828 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.177 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. |
Density7.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi4O7 + Bi2O3 + MgO |
Band Gap0.433 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 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
sign indicates spin ↑ ↓
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> | <1 -1 0> | 298.7 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 217.2 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 218.0 |
GaAs (mp-2534) | <1 0 0> | <1 -1 0> | 298.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 145.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 200.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 216.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 293.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 216.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 216.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 216.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 177.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 216.5 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 200.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 144.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 216.5 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 298.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 145.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 208.8 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 208.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 217.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 293.3 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 217.2 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 298.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 293.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 124.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 146.7 |
Al (mp-134) | <1 1 0> | <1 -1 -1> | 208.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 218.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 288.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 144.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 290.6 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 288.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 220.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 216.5 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 218.0 |
PbS (mp-21276) | <1 1 0> | <1 -1 0> | 149.3 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 145.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 144.4 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 216.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 216.5 |
SiC (mp-11714) | <1 1 0> | <1 -1 -1> | 104.4 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 252.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 177.7 |
Te2W (mp-22693) | <1 1 0> | <0 1 -1> | 217.2 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 -1> | 104.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 252.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 216.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 288.7 |
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 |
---|---|---|---|
Li3Ag2F5 (mp-759449) | 0.7187 | 0.077 | 3 |
Ni4(BiO2)9 (mp-690570) | 0.6655 | 0.179 | 3 |
CuTeO3 (mp-4320) | 0.7497 | 0.045 | 3 |
Zn4Ga2S7 (mp-1094018) | 0.7224 | 0.386 | 3 |
CaFeClO2 (mp-611630) | 0.6617 | 0.351 | 4 |
K4Li5(FeO4)2 (mp-763502) | 0.7229 | 0.051 | 4 |
K4Li5Mn2O8 (mp-765738) | 0.7461 | 0.081 | 4 |
CaTi2(CuO4)2 (mvc-10140) | 0.6827 | 0.145 | 4 |
Sr10Mn5Zn9(AsO)10 (mp-698622) | 0.7481 | 0.234 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Bi O |
Final Energy/Atom-5.6252 eV |
Corrected Energy-187.0226 eV
-187.0226 eV = -174.3814 eV (uncorrected energy) - 12.6412 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)