Final Magnetic Moment0.029 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-1.636 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density7.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi4O7 + Bi2O3 + Li3BiO4 |
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 MauguinP4/ncc [130] |
HallP 4ab 2n 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 213.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 150.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 251.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 71.0 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 293.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 301.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 269.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 150.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 213.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 284.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 134.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 150.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 213.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 251.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 269.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 284.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 200.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 301.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 168.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 269.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 150.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 284.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 251.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 301.3 |
BN (mp-984) | <1 0 0> | <1 1 0> | 284.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 301.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 200.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 134.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 293.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 284.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 251.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 100.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 251.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 251.1 |
C (mp-66) | <1 0 0> | <1 0 1> | 252.2 |
C (mp-66) | <1 1 0> | <1 1 1> | 195.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 67.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 284.1 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 284.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 251.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 252.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 284.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 134.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 213.1 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 71.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 150.7 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 301.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al(WO2)2 (mvc-4634) | 0.5138 | 0.685 | 3 |
Ti2Fe4O9 (mp-691136) | 0.5293 | 0.061 | 3 |
Ti6Fe8O21 (mp-769418) | 0.5289 | 0.030 | 3 |
Mn2OF2 (mp-764982) | 0.5335 | 0.074 | 3 |
Ti4(Fe2O5)3 (mp-765491) | 0.5272 | 0.028 | 3 |
LiV2CoO6 (mp-761801) | 0.5743 | 0.176 | 4 |
LiFe2(ClO)2 (mp-778496) | 0.5644 | 0.059 | 4 |
LiMnOF2 (mp-766798) | 0.5674 | 0.078 | 4 |
Li3Nb4NiO12 (mp-772009) | 0.5627 | 0.089 | 4 |
LiCoOF2 (mp-849507) | 0.5584 | 0.151 | 4 |
V2O3 (mp-715514) | 0.6143 | 0.019 | 2 |
Fe2O3 (mp-715276) | 0.6238 | 0.134 | 2 |
Al2O3 (mp-776490) | 0.6278 | 0.048 | 2 |
Cr3N2 (mp-1014444) | 0.5976 | 0.152 | 2 |
V2O3 (mp-849288) | 0.6409 | 0.031 | 2 |
Li4MnV2WO12 (mp-773239) | 0.7043 | 0.090 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi O |
Final Energy/Atom-5.4466 eV |
Corrected Energy-163.7422 eV
-163.7422 eV = -152.5056 eV (uncorrected energy) - 11.2366 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)