Final Magnetic Moment4.000 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-2.333 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.104 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoSiO4 + Li(CoO2)2 + SiO2 |
Band Gap1.459 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 MauguinP61 [169] |
HallP 61 |
Point Group6 |
Crystal Systemhexagonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 253.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 253.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 84.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 253.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 253.8 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 169.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 253.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 253.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 169.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 84.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 253.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 253.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 84.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 84.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 169.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 253.8 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 253.8 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 253.8 |
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 |
---|---|---|---|
Ba2Si5N8 (mp-9711) | 0.6519 | 0.000 | 3 |
Sr2Si5N8 (mp-9710) | 0.5840 | 0.000 | 3 |
Li2Ti2O5 (mp-772972) | 0.6374 | 0.051 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.6393 | 0.104 | 3 |
SrSi7N10 (mp-570598) | 0.6566 | 0.011 | 3 |
LiNiPO4 (mp-766670) | 0.4895 | 0.121 | 4 |
LiCoPO4 (mp-761829) | 0.3889 | 0.083 | 4 |
LiFePO4 (mp-761593) | 0.4695 | 0.080 | 4 |
LiCuPO4 (mp-759776) | 0.4173 | 0.092 | 4 |
LiFeSiO4 (mp-851062) | 0.2187 | 0.073 | 4 |
Li3BePCO7 (mp-771341) | 0.6906 | 0.051 | 5 |
Zn2P2HNO8 (mp-707891) | 0.7467 | 0.533 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.7072 | 0.003 | 5 |
BaAlSi4N5O3 (mp-1019537) | 0.7127 | 0.037 | 5 |
RbZn2P2HO8 (mp-24683) | 0.7292 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Si O |
Final Energy/Atom-6.5544 eV |
Corrected Energy-1206.4030 eV
Uncorrected energy = -1101.1390 eV
Composition-based energy adjustment (-0.687 eV/atom x 96.0 atoms) = -65.9520 eV
Composition-based energy adjustment (-1.638 eV/atom x 24.0 atoms) = -39.3120 eV
Corrected energy = -1206.4030 eV
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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)