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-1.975 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density4.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi7BiO6 |
Band Gap1.833 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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> | 339.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 254.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 226.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 226.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 197.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 254.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 151.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 310.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 87.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 92.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 84.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 141.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 226.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 262.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 262.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 339.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 262.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 262.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 339.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 310.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 367.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 197.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 113.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 113.0 |
BN (mp-984) | <1 0 0> | <1 1 1> | 154.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 197.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 197.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 262.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 262.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 254.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 197.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 282.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 367.4 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 226.1 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 56.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 197.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 141.3 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li7ZrO6 (mp-937761) | 0.1943 | 0.073 | 3 |
Li7TaO6 (mp-28891) | 0.2758 | 0.033 | 3 |
Li7FeO6 (mp-763688) | 0.3545 | 0.067 | 3 |
Li7NbO6 (mp-37399) | 0.2873 | 0.046 | 3 |
Li7SbO6 (mp-27453) | 0.2478 | 0.023 | 3 |
Li7VO5F (mp-764214) | 0.5965 | 0.081 | 4 |
Li6MnAlO6 (mp-770706) | 0.4195 | 0.121 | 4 |
Li7MnO5F (mp-766915) | 0.5941 | 0.096 | 4 |
Li6AlFeO6 (mp-779415) | 0.5799 | 0.110 | 4 |
Li6AlCrO6 (mp-770562) | 0.6027 | 0.122 | 4 |
Pb3O4 (mp-636813) | 0.6165 | 0.038 | 2 |
U2S3 (mp-672690) | 0.6123 | 0.173 | 2 |
Sr4N3 (mp-685023) | 0.6337 | 0.191 | 2 |
Fe2O3 (mp-715276) | 0.6876 | 0.134 | 2 |
V5S8 (mp-690772) | 0.6163 | 0.007 | 2 |
Li4NbTe2WO12 (mp-763988) | 0.6994 | 0.075 | 5 |
Li4CrBi(TeO6)2 (mp-775998) | 0.7112 | 0.076 | 5 |
Li4VTe(WO6)2 (mp-778316) | 0.6937 | 0.058 | 5 |
LaMgFeCuO6 (mvc-8936) | 0.7087 | 0.092 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.6895 | 0.060 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi O |
Final Energy/Atom-5.0267 eV |
Corrected Energy-74.5876 eV
-74.5876 eV = -70.3738 eV (uncorrected energy) - 4.2137 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)