Final Magnetic Moment38.000 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-1.465 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density5.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + CoO |
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 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 234.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 234.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 215.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 215.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 233.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 234.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 276.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 277.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 205.0 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 231.6 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 332.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 215.8 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 79.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 246.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 246.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 277.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 308.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.0 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 191.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 152.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 246.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 317.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 277.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 277.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 277.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 277.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 277.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 175.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 316.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 255.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 233.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 233.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 234.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 215.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 253.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 0> | 308.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 317.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 233.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 233.9 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 253.6 |
LiF (mp-1138) | <1 1 1> | <1 -1 0> | 308.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 277.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 215.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 277.5 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 246.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 277.5 |
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 |
---|---|---|---|
Li3Co11O14 (mp-761816) | 0.1035 | 0.285 | 3 |
Li9Fe23O32 (mp-773975) | 0.1610 | 0.036 | 3 |
Li5V7O12 (mp-764746) | 0.1598 | 0.369 | 3 |
Li5Fe11O16 (mp-762692) | 0.1635 | 0.043 | 3 |
Li5Fe11O16 (mp-768075) | 0.1419 | 0.020 | 3 |
Li3TiV4O8 (mp-775104) | 0.1046 | 0.059 | 4 |
HfMg30NiO32 (mp-1036918) | 0.1163 | 0.146 | 4 |
SrMg14MnO16 (mp-1036160) | 0.1184 | 0.091 | 4 |
LiTe3 (mp-27466) | 0.2475 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3439 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2937 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3055 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2754 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5889 | 0.005 | 5 |
Hg (mp-982872) | 0.4367 | 0.020 | 1 |
Sb (mp-632286) | 0.4612 | 0.059 | 1 |
Se (mp-7755) | 0.4837 | 0.181 | 1 |
Te (mp-10654) | 0.4721 | 0.047 | 1 |
Te (mp-105) | 0.3743 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O |
Final Energy/Atom-5.8928 eV |
Corrected Energy-224.1678 eV
-224.1678 eV = -188.5692 eV (uncorrected energy) - 24.3620 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)