Final Magnetic Moment0.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.369 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.140 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. |
Density3.00 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 Gap0.421 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 0 0> | 160.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 173.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 173.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 160.5 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 160.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 160.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 173.9 |
C (mp-48) | <1 0 1> | <1 0 0> | 160.5 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 173.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 160.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 173.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 160.5 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 160.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 160.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 160.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2SiO4 (mp-3789) | 0.4172 | 0.000 | 3 |
Be(GaO2)2 (mp-676950) | 0.3481 | 0.116 | 3 |
Zn2SiO4 (mp-1020594) | 0.3229 | 0.010 | 3 |
Be(GaO2)2 (mp-757917) | 0.3742 | 0.000 | 3 |
Li2BeF4 (mp-4622) | 0.4151 | 0.000 | 3 |
LiVSiO4 (mp-850501) | 0.0948 | 0.140 | 4 |
LiVSiO4 (mp-775350) | 0.1174 | 0.118 | 4 |
LiFeSiO4 (mp-762925) | 0.0836 | 0.333 | 4 |
LiFeSiO4 (mp-762893) | 0.0794 | 0.024 | 4 |
LiFeSiO4 (mp-762799) | 0.1399 | 0.033 | 4 |
Ge3N4 (mp-672289) | 0.6079 | 0.000 | 2 |
Cr3N4 (mp-1014369) | 0.5815 | 0.164 | 2 |
Si3N4 (mp-2245) | 0.5950 | 0.000 | 2 |
CN2 (mp-1077595) | 0.5589 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.5674 | 0.118 | 2 |
YAl6Si18(N15O)2 (mp-677127) | 0.5485 | 0.092 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.5037 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.5356 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.5553 | 0.000 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.5553 | 0.084 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.5152 | 0.003 | 6 |
C (mp-680372) | 0.6816 | 0.407 | 1 |
C (mp-568028) | 0.7497 | 0.529 | 1 |
C (mp-568410) | 0.5865 | 0.507 | 1 |
C (mp-1008374) | 0.6326 | 0.437 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Si O |
Final Energy/Atom-6.5188 eV |
Corrected Energy-800.2796 eV
Uncorrected energy = -730.1036 eV
Composition-based energy adjustment (-0.687 eV/atom x 64.0 atoms) = -43.9680 eV
Composition-based energy adjustment (-1.638 eV/atom x 16.0 atoms) = -26.2080 eV
Corrected energy = -800.2796 eV
|
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)