Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.787 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(CoO2)2 + Li2CO3 + CO2 + CoCO3 |
Band Gap0.357 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 233.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 216.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 202.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 200.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 278.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 120.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 151.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 120.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 216.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 339.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 296.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 216.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 174.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 291.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 160.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 278.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 120.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 247.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 339.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 345.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 233.1 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 243.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 278.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 252.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 216.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 243.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 247.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 160.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 160.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 247.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 308.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 339.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 225.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 216.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 92.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 216.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 197.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 233.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 339.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 280.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 252.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 225.3 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 243.6 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 243.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 200.1 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 278.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 280.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 252.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 160.1 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co C O |
Final Energy/Atom-6.8939 eV |
Corrected Energy-300.1058 eV
-300.1058 eV = -275.7548 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 7.4960 eV (MP Advanced 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)