Final Magnetic Moment1.556 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-2.145 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density4.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + LiCrO2 |
Band Gap0.777 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] |
---|---|---|---|
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 369.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 333.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 158.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 222.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 136.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 281.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 316.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 140.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 369.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 333.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 267.1 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 167.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 298.7 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 250.6 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 152.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 123.0 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 91.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 267.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 267.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 175.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 227.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 190.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 267.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 87.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 273.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 267.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 273.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 175.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 140.6 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 267.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 297.2 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 190.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 228.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 318.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 281.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 158.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 114.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 136.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 263.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 267.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 175.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 316.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 281.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 193.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 333.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 343.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 152.6 |
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 |
---|---|---|---|
NaYbO2 (mp-752924) | 0.1393 | 0.095 | 3 |
LiWO2 (mp-25647) | 0.1312 | 0.320 | 3 |
LiNiO2 (mp-25592) | 0.1202 | 0.012 | 3 |
LiMnO2 (mp-25539) | 0.1169 | 0.100 | 3 |
LiCoO2 (mp-894498) | 0.1182 | 0.000 | 3 |
Li4VCr3O8 (mp-853146) | 0.0554 | 0.005 | 4 |
Li4V3CrO8 (mp-769628) | 0.0498 | 0.024 | 4 |
Li4V3CrO8 (mp-769615) | 0.0484 | 0.130 | 4 |
Li4VCr3O8 (mp-768048) | 0.0454 | 0.006 | 4 |
Li4VCr3O8 (mp-769608) | 0.0529 | 0.068 | 4 |
Bi2Te3 (mp-568390) | 0.2042 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2406 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2065 | 0.530 | 2 |
SrN (mp-1078609) | 0.2607 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.2342 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6238 | 0.139 | 5 |
Hg (mp-982872) | 0.3241 | 0.020 | 1 |
Sb (mp-632286) | 0.4087 | 0.059 | 1 |
Se (mp-7755) | 0.3889 | 0.181 | 1 |
Te (mp-10654) | 0.3430 | 0.047 | 1 |
Te (mp-105) | 0.3047 | 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-6.5039 eV |
Corrected Energy-87.8046 eV
Uncorrected energy = -78.0466 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Composition-based energy adjustment (-1.638 eV/atom x 1.0 atoms) = -1.6380 eV
Corrected energy = -87.8046 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)