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 OrderingAFM |
Formation Energy / Atom-2.355 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density2.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + SiO2 |
Band Gap1.187 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 MauguinP6222 [180] |
HallP 62 2c (0 0 1) |
Point Group222 |
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> | 25.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 128.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 282.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 135.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 203.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 205.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 188.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 179.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 334.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 282.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 205.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 271.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 334.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 135.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 188.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 62.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 308.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 271.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 188.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 108.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 188.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 179.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 282.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 188.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 334.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 102.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 251.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 188.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 334.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 205.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 77.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 231.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 334.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 231.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 25.7 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 205.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 282.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 334.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 77.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 62.8 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 205.6 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 313.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 231.3 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 251.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 308.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.57461 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.57461 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.57461 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.97 | -0.00 | 0.00 |
-0.00 | 3.97 | 0.00 |
0.00 | 0.00 | 3.60 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.85 | -0.00 | 0.00 |
-0.00 | 11.85 | 0.00 |
0.00 | 0.00 | 7.73 |
Polycrystalline dielectric constant
εpoly∞
3.85
|
Polycrystalline dielectric constant
εpoly
10.48
|
Refractive Index n1.96 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2CrO4 (mp-764193) | 0.6274 | 0.018 | 3 |
Li2WS4 (mp-753195) | 0.5643 | 0.034 | 3 |
Li2WS4 (mp-861184) | 0.5603 | 0.039 | 3 |
Zn(CuN)2 (mvc-15351) | 0.6704 | 0.527 | 3 |
Zn2SiO4 (mp-1020636) | 0.6797 | 0.052 | 3 |
LiFeSiO4 (mp-762837) | 0.2918 | 0.048 | 4 |
LiVSiO4 (mp-767059) | 0.2954 | 0.084 | 4 |
LiCoSiO4 (mp-763516) | 0.2978 | 0.079 | 4 |
LiFeSiO4 (mp-762623) | 0.0654 | 0.063 | 4 |
LiAlSiO4 (mp-558713) | 0.2334 | 0.019 | 4 |
GeAs (mp-9548) | 0.6933 | 0.003 | 2 |
GaTe (mp-542812) | 0.6258 | 0.003 | 2 |
SiP (mp-2798) | 0.6751 | 0.000 | 2 |
SiAs (mp-1863) | 0.6246 | 0.000 | 2 |
InSe (mp-20485) | 0.7049 | 0.003 | 2 |
Na4Ga3Si3ClO12 (mp-23656) | 0.6895 | 0.000 | 5 |
Na4Ga3Si3BrO12 (mp-23659) | 0.7006 | 0.000 | 5 |
Na4Ga3Si3IO12 (mp-40226) | 0.7045 | 0.000 | 5 |
Li4Mn3P3O12F (mp-762779) | 0.6949 | 0.068 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.6812 | 0.057 | 5 |
Na8BeAl4Si7(ClO12)2 (mp-42583) | 0.7131 | 0.053 | 6 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.7436 | 0.003 | 6 |
Na8BeAl4Si7(BrO12)2 (mp-43188) | 0.7479 | 0.041 | 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-6.5763 eV |
Corrected Energy-304.3037 eV
-304.3037 eV = -276.2047 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 11.2440 eV (MP Advanced Correction)
|
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)