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-2.374 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3B11O18 + Li3B7O12 + LiSb3O8 + Li2SO4 |
Band Gap2.561 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 MauguinFddd [70] |
HallF 2 2 1d |
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] |
---|---|---|---|
CdTe (mp-406) | <1 0 0> | <0 0 1> | 179.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 179.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 179.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 179.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 193.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 193.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 193.3 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 189.4 |
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 |
---|---|---|---|
Li9V19O48 (mp-777033) | 0.6767 | 0.102 | 3 |
Li9Cr19O48 (mp-851274) | 0.6924 | 0.074 | 3 |
Li9Cr19O48 (mp-853223) | 0.6376 | 0.063 | 3 |
Li9V12Fe7O48 (mp-850893) | 0.6570 | 0.064 | 4 |
Ca4SmB3O10 (mp-6388) | 0.6669 | 0.000 | 4 |
Ca4LaB3O10 (mp-6076) | 0.6762 | 0.000 | 4 |
Li9V12Cr7O48 (mp-772560) | 0.6776 | 0.063 | 4 |
MgVPO5 (mvc-3281) | 0.6781 | 0.217 | 4 |
Li4Co2C4SO16 (mp-770515) | 0.1622 | 0.094 | 5 |
Li4Cr2C4SO16 (mp-771912) | 0.1334 | 0.068 | 5 |
Na4Cr2P(CO4)4 (mp-782637) | 0.2342 | 0.064 | 5 |
Li4V2C4SO16 (mp-777070) | 0.1788 | 0.064 | 5 |
Li4Fe2C4SO16 (mp-781611) | 0.1415 | 0.189 | 5 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.7178 | 0.223 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv B Sb S O |
Final Energy/Atom-6.5967 eV |
Corrected Energy-380.0209 eV
-380.0209 eV = -356.2207 eV (uncorrected energy) - 23.8002 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)