Final Magnetic Moment1.000 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-1.940 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + LiCoO2 |
Band Gap0.631 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 269.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 302.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 306.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 151.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 108.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 131.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 289.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 151.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 319.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 218.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 286.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 185.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 319.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 108.7 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 131.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 144.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 144.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 117.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 87.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 131.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 146.0 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 87.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 252.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 262.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 218.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 252.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 134.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 71.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 292.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 142.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 144.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 218.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 302.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 213.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 84.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 134.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 302.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 168.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 151.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 253.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 350.3 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 253.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 72.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 218.7 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 286.0 |
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 |
---|---|---|---|
Li2MoO3 (mp-694855) | 0.1771 | 0.013 | 3 |
Li23Ni17O40 (mp-705828) | 0.1744 | 0.023 | 3 |
Li7Ti5O12 (mp-779455) | 0.1869 | 0.014 | 3 |
Li5Fe11O16 (mp-762692) | 0.1879 | 0.043 | 3 |
Li5Co7O12 (mp-772003) | 0.1590 | 0.213 | 3 |
Li4AlCr3O8 (mp-770311) | 0.1131 | 0.074 | 4 |
Li4Cr3CoO8 (mp-770355) | 0.1054 | 0.057 | 4 |
Li4AlCr3O8 (mp-770091) | 0.1248 | 0.013 | 4 |
Li10Fe3Co7O20 (mp-765611) | 0.1269 | 0.119 | 4 |
Li8Fe3Co5O16 (mp-765504) | 0.1133 | 0.135 | 4 |
LiTe3 (mp-27466) | 0.2844 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.2846 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.3069 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2983 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3327 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4467 | 0.005 | 5 |
Hg (mp-982872) | 0.5093 | 0.020 | 1 |
Sb (mp-632286) | 0.4555 | 0.059 | 1 |
Te (mp-570459) | 0.4750 | 0.044 | 1 |
Te (mp-10654) | 0.5439 | 0.047 | 1 |
Te (mp-105) | 0.4519 | 0.047 | 1 |
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-6.0492 eV |
Corrected Energy-165.1307 eV
-165.1307 eV = -145.1812 eV (uncorrected energy) - 11.5220 eV (MP Advanced Correction) - 8.4275 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)