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 OrderingNM |
Formation Energy / Atom-2.030 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density4.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + Co3O4 + Li(CoO2)2 + LiNb3O8 |
Band Gap0.740 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 MauguinP4332 [212] |
HallP 4acd 2ab 3 |
Point Group432 |
Crystal Systemcubic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 287.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 271.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 135.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 191.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 95.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 95.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 271.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 287.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 287.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 67.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 95.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 117.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 95.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 271.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 271.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 271.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 95.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 117.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 191.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 67.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 135.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 287.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 287.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 191.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 203.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 95.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 67.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 271.1 |
C (mp-66) | <1 0 0> | <1 1 0> | 191.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 287.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 271.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 135.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 191.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 191.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 135.5 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 287.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 203.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 95.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 191.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 67.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 271.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 95.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 287.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 135.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 271.1 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 287.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 287.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 271.1 |
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 |
---|---|---|---|
Fe21Ni9O40 (mp-698680) | 0.1263 | 0.112 | 3 |
Zn(CuO2)2 (mvc-5434) | 0.1211 | 0.074 | 3 |
Co2CuO4 (mp-690577) | 0.1226 | 0.186 | 3 |
V2ZnO4 (mp-18879) | 0.1203 | 0.072 | 3 |
Co2CuO4 (mp-39091) | 0.1110 | 0.186 | 3 |
Li2Cr3WO8 (mp-761941) | 0.1077 | 0.013 | 4 |
Li2NbCr3O8 (mp-775164) | 0.0838 | 0.005 | 4 |
Li2Ti3NbO8 (mp-776215) | 0.1011 | 0.053 | 4 |
Li2NbFe3O8 (mp-765299) | 0.1271 | 0.044 | 4 |
Li2V3WO8 (mp-774304) | 0.1155 | 0.001 | 4 |
Fe3O4 (mp-715491) | 0.2596 | 0.017 | 2 |
In3S4 (mp-556597) | 0.2726 | 0.042 | 2 |
Ni3S4 (mp-1050) | 0.2581 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.2723 | 0.000 | 2 |
Fe3O4 (mp-31770) | 0.2633 | 0.017 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2178 | 0.014 | 5 |
Li4Cr3Co3(SbO8)2 (mp-762055) | 0.2510 | 0.084 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.2510 | 0.046 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.2415 | 1.173 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.2489 | 0.035 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv Co O |
Final Energy/Atom-6.5716 eV |
Corrected Energy-412.9703 eV
-412.9703 eV = -368.0091 eV (uncorrected energy) - 22.4880 eV (MP Advanced Correction) - 22.4733 eV (MP Anion 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)