Final Magnetic Moment11.008 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.798 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density4.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrO2 + Cr2CoO4 + Li(CoO2)2 + Li2CrO4 |
Band Gap0.230 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 0> | <1 1 -1> | 107.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 227.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 309.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 137.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 343.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 305.8 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 157.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 131.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 283.9 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 209.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 322.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 228.9 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 185.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 226.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 240.6 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 185.8 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 157.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 150.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 147.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 190.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 218.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 273.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 338.0 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 226.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 150.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 262.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 190.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 174.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 283.9 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 157.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 226.4 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 131.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 228.9 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 1> | 185.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 114.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 112.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 87.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 343.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 171.8 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 218.4 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 340.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 262.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 114.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 112.7 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 87.4 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 247.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 271.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 294.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 283.9 |
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 |
---|---|---|---|
LiMn3O6 (mp-762514) | 0.3705 | 0.041 | 3 |
Li4(NiO2)11 (mp-762385) | 0.2414 | 0.060 | 3 |
Li4V11O22 (mp-762381) | 0.3344 | 0.085 | 3 |
Li4Co15O28 (mp-997525) | 0.2045 | 0.026 | 3 |
LiMn2Cr2O8 (mp-780849) | 0.2935 | 0.079 | 4 |
Li2Mn3(CoO4)3 (mp-774071) | 0.3081 | 0.025 | 4 |
LiMn2NiO6 (mp-762633) | 0.3663 | 0.080 | 4 |
LiCo2NiO6 (mp-774305) | 0.4271 | 0.036 | 4 |
Li2Fe3(CoO4)3 (mp-763110) | 0.1596 | 0.071 | 4 |
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-6.4675 eV |
Corrected Energy-148.5040 eV
Uncorrected energy = -129.3490 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Corrected energy = -148.5040 eV
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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)