Final Magnetic Moment9.039 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-1.927 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density4.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi7Co5O12 + LiCoO2 + MgO |
Band Gap0.000 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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 0 1> | 339.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 254.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 197.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 310.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 339.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 84.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 140.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 162.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 339.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 254.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 243.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 243.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 243.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 310.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 339.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 310.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 367.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 140.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 197.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 113.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 113.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 310.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 197.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 140.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 197.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 113.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 310.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 113.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 28.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 254.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 197.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 162.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 226.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 226.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 254.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 367.2 |
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 |
---|---|---|---|
Li2CrS3 (mp-753632) | 0.2027 | 0.050 | 3 |
Li2SnO3 (mp-3540) | 0.2052 | 0.000 | 3 |
Li2HfO3 (mp-756597) | 0.1955 | 0.026 | 3 |
Li2PtO3 (mp-531826) | 0.1995 | 0.000 | 3 |
Li5Ti3O8 (mp-756645) | 0.1656 | 0.023 | 3 |
Li14MgCo13O28 (mp-769537) | 0.1675 | 0.012 | 4 |
Li3Al2CrO6 (mp-861573) | 0.1595 | 0.014 | 4 |
Li3Cr(CoO2)4 (mp-769795) | 0.1621 | 0.045 | 4 |
Li4Co3NiO8 (mp-868138) | 0.1336 | 0.008 | 4 |
Li4MgNi3O8 (mp-771730) | 0.1451 | 0.019 | 4 |
LiTe3 (mp-27466) | 0.2910 | 0.011 | 2 |
Bi2Te3 (mp-568390) | 0.2988 | 0.477 | 2 |
In2Se3 (mp-1068548) | 0.2964 | 0.522 | 2 |
In2Se3 (mp-20830) | 0.3102 | 0.522 | 2 |
Sb2Te3 (mp-1080789) | 0.3146 | 1.144 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4866 | 0.003 | 5 |
Hg (mp-982872) | 0.4719 | 0.020 | 1 |
Sb (mp-632286) | 0.4471 | 0.066 | 1 |
Te (mp-570459) | 0.5112 | 0.041 | 1 |
Te (mp-10654) | 0.5302 | 0.044 | 1 |
Te (mp-105) | 0.4281 | 0.042 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Mg_pv Co O |
Final Energy/Atom-5.6027 eV |
Corrected Energy-100.8836 eV
-100.8836 eV = -89.6433 eV (uncorrected energy) - 5.6220 eV (MP Advanced Correction) - 5.6183 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)