Final Magnetic Moment1.671 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-2.625 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.124 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoSiO4 + SiO2 |
Band Gap2.969 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 199.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 199.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 199.8 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 199.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 135.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 199.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 135.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.6 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 135.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 199.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 146.7 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 199.8 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 199.8 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 135.6 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 135.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 1> | 199.8 |
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 |
---|---|---|---|
Na2Ti2O5 (mp-779477) | 0.5395 | 0.026 | 3 |
Na2Ti2O5 (mp-762058) | 0.5471 | 0.031 | 3 |
Be(GaO2)2 (mp-676950) | 0.5355 | 0.116 | 3 |
Zn2SiO4 (mp-1020721) | 0.5164 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.5530 | 0.052 | 3 |
Li2Si2NiO6 (mp-765434) | 0.3837 | 0.038 | 4 |
Li2Fe(SiO3)2 (mp-863911) | 0.2973 | 0.152 | 4 |
Li3Fe2(SiO4)2 (mp-763781) | 0.3292 | 0.063 | 4 |
Li2Mn(SiO3)2 (mp-775449) | 0.3515 | 0.055 | 4 |
Li2Fe2SiO6 (mp-762746) | 0.3072 | 0.132 | 4 |
Li3BePCO7 (mp-771341) | 0.7177 | 0.051 | 5 |
YAl6Si18(N15O)2 (mp-677127) | 0.6531 | 0.092 | 5 |
LaAl2Si5N9O (mp-677482) | 0.6489 | 0.151 | 5 |
LiAl3Si9(N7O)2 (mp-695365) | 0.7435 | 0.046 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.6988 | 0.084 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6984 | 0.003 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Si O |
Final Energy/Atom-6.7502 eV |
Corrected Energy-482.0402 eV
-482.0402 eV = -445.5138 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 11.2440 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)