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 OrderingFiM |
Formation Energy / Atom-2.365 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density2.63 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 Gap1.334 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 MauguinP6422 [181] |
HallP 64 2c (0 0 1) |
Point Group622 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 123.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 24.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 271.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 246.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 197.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 296.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 172.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 222.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 194.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 148.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 296.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 324.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 324.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 123.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 296.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 277.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 259.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 320.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 324.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 324.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 320.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 296.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 324.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 324.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 197.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 296.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 74.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 259.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 222.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 222.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 320.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 172.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 320.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 222.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 24.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 324.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 296.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 172.7 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 74.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 324.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 324.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 320.7 |
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 |
---|---|---|---|
Na2CrO4 (mp-764193) | 0.5924 | 0.018 | 3 |
Li2WS4 (mp-753195) | 0.5756 | 0.034 | 3 |
Li2WS4 (mp-861184) | 0.6234 | 0.039 | 3 |
Li2SO4 (mp-4556) | 0.6271 | 0.000 | 3 |
Li2BeF4 (mp-4622) | 0.6322 | 0.000 | 3 |
LiAlSiO4 (mp-6327) | 0.2042 | 0.008 | 4 |
LiVSiO4 (mp-767059) | 0.0843 | 0.084 | 4 |
LiFeSiO4 (mp-762644) | 0.1076 | 0.038 | 4 |
LiAlSiO4 (mp-558713) | 0.2044 | 0.019 | 4 |
LiAlSiO4 (mp-14399) | 0.2245 | 0.000 | 4 |
CuS2 (mp-684604) | 0.7315 | 0.100 | 2 |
GaTe (mp-542812) | 0.6711 | 0.003 | 2 |
GaTe (mp-10009) | 0.7142 | 0.000 | 2 |
SiP (mp-2798) | 0.6062 | 0.000 | 2 |
SiAs (mp-1863) | 0.5938 | 0.000 | 2 |
Na4Ga3Si3ClO12 (mp-23656) | 0.6524 | 0.000 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.6471 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.6493 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.6491 | 0.000 | 5 |
Mn4Be3Ge3SO12 (mp-25772) | 0.6532 | 0.000 | 5 |
Na8BeAl4Si7(ClO12)2 (mp-42583) | 0.7176 | 0.053 | 6 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6679 | 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-6.5864 eV |
Corrected Energy-302.9457 eV
Uncorrected energy = -276.6297 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.638 eV/atom x 6.0 atoms) = -9.8280 eV
Corrected energy = -302.9457 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)