Final Magnetic Moment4.000 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-1.718 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2CoO4 + Li(CoO2)2 + Li2CrO4 |
Band Gap0.401 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> | <0 1 0> | 343.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 208.0 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 205.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 287.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 147.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 147.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 48.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 173.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 166.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 312.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 152.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 335.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 173.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 312.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 175.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 294.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 144.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 166.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 312.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 312.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 96.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 292.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 166.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 48.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 173.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 48.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 58.5 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 239.9 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 239.9 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 274.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.5 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 205.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 34.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 48.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 287.9 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 191.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 312.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 175.4 |
BN (mp-984) | <1 1 0> | <1 1 0> | 240.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 240.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 -1> | 239.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 34.7 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 48.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 58.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 239.9 |
Al (mp-134) | <1 0 0> | <0 1 1> | 228.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 294.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 175.4 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li(NiO2)2 (mp-762255) | 0.1740 | 0.050 | 3 |
MgMn2O4 (mp-1097894) | 0.2048 | 0.072 | 3 |
Ca(MnS2)2 (mvc-16788) | 0.1721 | 0.092 | 3 |
LiCr2O4 (mvc-16816) | 0.2020 | 0.237 | 3 |
MgMn2O4 (mp-1002568) | 0.1958 | 0.072 | 3 |
Li2FeCo3O8 (mp-763922) | 0.0867 | 0.096 | 4 |
Li2Cr3CoO8 (mp-763336) | 0.1179 | 0.081 | 4 |
Li2FeNi3O8 (mp-762822) | 0.1294 | 0.041 | 4 |
Li2MnFe3O8 (mp-768068) | 0.1265 | 0.090 | 4 |
Li2Fe3CoO8 (mp-763033) | 0.1352 | 0.070 | 4 |
Ni3O4 (mp-714961) | 0.2898 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.3127 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.3456 | 0.876 | 2 |
Ni3O4 (mp-656887) | 0.2633 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.3767 | 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-6.0839 eV |
Corrected Energy-196.8555 eV
-196.8555 eV = -170.3488 eV (uncorrected energy) - 15.2700 eV (MP Advanced Correction) - 11.2366 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)