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-1.828 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density6.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiBiO2 + Li3BiO4 |
Band Gap1.266 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 338.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 124.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 234.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 108.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 169.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 281.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 243.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 102.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 108.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 243.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 169.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 217.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 243.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 108.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 225.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 293.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 56.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 169.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 281.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 243.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 338.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 169.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 281.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 56.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 235.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 217.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 338.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 169.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 169.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 112.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 234.4 |
BN (mp-984) | <1 1 1> | <0 1 1> | 243.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 243.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 293.0 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 204.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 56.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 -1> | 246.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 112.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 338.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 169.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 281.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 225.4 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 281.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 235.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 293.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 108.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 225.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 56.4 |
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 |
---|---|---|---|
Li17Ni11O28 (mp-767977) | 0.2358 | 0.014 | 3 |
LiMnO2 (mp-772021) | 0.2393 | 0.041 | 3 |
Li7Mn5O12 (mp-771616) | 0.2181 | 0.014 | 3 |
LiMnO2 (mp-780161) | 0.2403 | 0.029 | 3 |
Li7Ni5O12 (mp-771927) | 0.2409 | 0.038 | 3 |
Li4TiMn3O8 (mp-764078) | 0.2427 | 0.042 | 4 |
Li10Co3Ni7O20 (mp-769555) | 0.2343 | 0.005 | 4 |
Li5Cr2Fe3O10 (mp-765750) | 0.2565 | 0.035 | 4 |
Li3SiNiO5 (mp-772067) | 0.2210 | 0.067 | 4 |
Li5Fe3(CoO5)2 (mp-761617) | 0.2493 | 0.065 | 4 |
Te2Au (mp-1662) | 0.4909 | 0.011 | 2 |
NaTe3 (mp-28478) | 0.2181 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4948 | 0.011 | 2 |
BaO (mp-776658) | 0.5355 | 0.019 | 2 |
Te2Au (mp-567525) | 0.4517 | 0.013 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4213 | 0.003 | 5 |
Sb (mp-632286) | 0.6878 | 0.066 | 1 |
Te (mp-570459) | 0.6504 | 0.041 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi O |
Final Energy/Atom-5.2300 eV |
Corrected Energy-133.9483 eV
-133.9483 eV = -125.5208 eV (uncorrected energy) - 8.4275 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)