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-2.089 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2CoO4 + LiCrO2 + Li2CrO4 + LiCoO2 |
Band Gap0.649 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 227.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 227.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 136.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 205.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 222.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 325.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 171.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 154.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 112.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 136.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 222.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 239.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 154.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 307.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 342.6 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 227.5 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 300.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 273.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 318.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 188.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 342.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 188.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 171.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 205.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 298.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 205.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 290.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 290.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 85.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 119.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 188.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 171.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 307.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 227.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 273.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 256.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 150.3 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 187.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 188.2 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 263.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 273.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 187.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 290.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 263.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 85.5 |
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.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.12 | -0.00 | 1.53 |
-0.00 | 7.66 | 0.00 |
1.53 | 0.00 | 4.47 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.49 | -0.00 | 3.46 |
-0.00 | 16.39 | 0.00 |
3.46 | 0.00 | 9.40 |
Polycrystalline dielectric constant
εpoly∞
6.08
|
Polycrystalline dielectric constant
εpoly
12.76
|
Refractive Index n2.47 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li7(NiO2)12 (mp-762513) | 0.2987 | 0.039 | 3 |
Li5(NiO2)8 (mp-762580) | 0.3145 | 0.131 | 3 |
Li9Co15O28 (mp-762878) | 0.3203 | 0.079 | 3 |
Li9Ni15O28 (mp-997538) | 0.3213 | 0.033 | 3 |
Li2V3O6 (mp-762971) | 0.2589 | 0.041 | 3 |
Li6Fe9CoO20 (mp-765392) | 0.2802 | 0.067 | 4 |
Li2TiV2O6 (mp-763708) | 0.2294 | 0.034 | 4 |
Li2Fe2CoO6 (mp-763080) | 0.1860 | 0.070 | 4 |
Li4Mn3O5F3 (mp-767143) | 0.2742 | 0.095 | 4 |
Li2MnV2O6 (mp-762879) | 0.2799 | 0.393 | 4 |
Ni3O4 (mp-714961) | 0.3985 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.4679 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.4320 | 0.177 | 2 |
Ni3O4 (mp-656887) | 0.4048 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.4438 | 0.130 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Co O |
Final Energy/Atom-6.6166 eV |
Corrected Energy-165.7926 eV
-165.7926 eV = -145.5651 eV (uncorrected energy) - 11.8000 eV (MP Advanced Correction) - 8.4275 eV (MP Anion 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)