Final Magnetic Moment6.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.818 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density2.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiCO3 + Li2CO3 + Li2SO4 + CO2 + O2 |
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 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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 172.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 183.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 172.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 172.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 172.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 172.2 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 183.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 172.2 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 186.4 |
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 |
---|---|---|---|
Li9Cr19O48 (mp-851274) | 0.7347 | 0.074 | 3 |
Li9Cr19O48 (mp-853223) | 0.6662 | 0.063 | 3 |
Ca4GdB3O10 (mp-6943) | 0.6049 | 0.000 | 4 |
Ca5B3O9F (mp-6632) | 0.6200 | 0.000 | 4 |
Ca4SmB3O10 (mp-6388) | 0.5849 | 0.000 | 4 |
Ca4LaB3O10 (mp-6076) | 0.5800 | 0.000 | 4 |
Li9Mn7Cr12O48 (mp-853217) | 0.7005 | 0.257 | 4 |
Li4Co2C4SO16 (mp-770515) | 0.1452 | 0.094 | 5 |
Li4Cu2C4SO16 (mp-776330) | 0.1365 | 0.100 | 5 |
Li4Cr2C4SO16 (mp-771912) | 0.1799 | 0.068 | 5 |
Li4V2C4SO16 (mp-777070) | 0.1137 | 0.064 | 5 |
Li4Fe2C4SO16 (mp-781611) | 0.1665 | 0.189 | 5 |
Na2Li4Co2C4SO16 (mp-765657) | 0.7491 | 0.166 | 6 |
Na2Li4Mn2C4SO16 (mp-765654) | 0.6501 | 0.223 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv C S O |
Final Energy/Atom-6.3805 eV |
Corrected Energy-377.0016 eV
-377.0016 eV = -344.5454 eV (uncorrected energy) - 23.8002 eV (MP Anion Correction) - 8.6560 eV (MP Advanced 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)