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-1.663 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density9.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2O3 + LiBiO2 |
Band Gap1.909 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 250.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 206.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 250.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 206.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 327.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 327.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 166.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 206.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 166.8 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 250.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 155.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 261.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 310.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 327.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 327.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 83.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 155.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 196.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 103.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 104.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 258.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 193.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 327.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 65.5 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 83.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 166.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 96.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 244.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 250.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 258.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 310.2 |
Al (mp-134) | <1 0 0> | <1 0 1> | 96.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 209.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 196.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 65.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 206.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 103.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 258.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 196.4 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 130.9 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 250.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 96.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 289.7 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 289.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 244.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 258.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 261.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 155.1 |
C (mp-66) | <1 0 0> | <0 1 1> | 166.8 |
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 |
---|---|---|---|
Na2Bi4O7 (mp-780246) | 0.5586 | 0.010 | 3 |
Yb(NdS2)2 (mp-20797) | 0.7287 | 0.264 | 3 |
LiAg2F4 (mp-752565) | 0.7060 | 0.051 | 3 |
Na2Sb4O7 (mp-30972) | 0.6113 | 0.000 | 3 |
ZnWO2 (mvc-2884) | 0.7018 | 0.602 | 3 |
Ag2Pb8Cl4O7 (mp-667327) | 0.6832 | 0.004 | 4 |
Bi4O5 (mp-684589) | 0.7026 | 0.150 | 2 |
Si (mp-644693) | 0.7096 | 0.415 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi O |
Final Energy/Atom-5.5303 eV |
Corrected Energy-213.1373 eV
-213.1373 eV = -199.0915 eV (uncorrected energy) - 14.0458 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)