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 OrderingNM |
Formation Energy / Atom-1.819 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.733 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 |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Au (mp-81) | <1 1 1> | <0 0 1> | 0.000 | 90.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.002 | 166.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.003 | 62.6 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.003 | 90.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.006 | 132.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.008 | 79.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.010 | 90.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.011 | 236.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.013 | 319.4 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.015 | 132.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.017 | 319.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.021 | 199.6 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.022 | 173.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.025 | 76.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.026 | 222.5 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 0.028 | 207.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.031 | 243.3 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.034 | 194.7 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.035 | 118.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.035 | 79.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.035 | 146.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.040 | 319.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.040 | 159.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.045 | 278.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.049 | 27.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.051 | 285.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.052 | 20.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.057 | 173.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.058 | 138.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.058 | 90.4 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.059 | 319.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.061 | 27.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.061 | 207.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.069 | 159.7 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.071 | 202.7 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.073 | 111.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.078 | 69.2 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.081 | 299.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.081 | 243.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.084 | 215.5 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.086 | 187.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.087 | 340.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.087 | 173.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.095 | 222.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.098 | 55.6 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.098 | 159.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.101 | 79.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.102 | 222.5 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.107 | 243.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.110 | 27.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaEuO2 (mp-754392) | 0.0230 | 0.030 | 3 |
Sr2HN (mp-690794) | 0.0632 | 0.000 | 3 |
LiFeO2 (mp-19419) | 0.0496 | 0.075 | 3 |
Ba2PCl (mp-27869) | 0.0457 | 0.000 | 3 |
CaZrN2 (mp-1029267) | 0.0790 | 0.000 | 3 |
Li4Cr3GaO8 (mp-770277) | 0.1219 | 0.083 | 4 |
Li4Cr3GaO8 (mp-770253) | 0.1222 | 0.019 | 4 |
Li3Cr2FeO6 (mp-773312) | 0.1242 | 0.676 | 4 |
Li2CoO2F (mp-764063) | 0.1138 | 0.002 | 4 |
Li4Cr3FeO8 (mp-769755) | 0.1260 | 0.502 | 4 |
Bi2Te3 (mp-568390) | 0.1880 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2172 | 0.530 | 2 |
VO (mp-714885) | 0.3126 | 0.018 | 2 |
In2Se3 (mp-20830) | 0.2302 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3162 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5878 | 0.005 | 5 |
Hg (mp-982872) | 0.3624 | 0.020 | 1 |
Sb (mp-632286) | 0.4323 | 0.059 | 1 |
Se (mp-7755) | 0.4350 | 0.181 | 1 |
Te (mp-10654) | 0.4272 | 0.047 | 1 |
Te (mp-105) | 0.3659 | 0.047 | 1 |
Explore more synthesis descriptions for materials of composition LiCoO2.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O |
Final Energy/Atom-5.7272 eV |
Corrected Energy-26.1874 eV
-26.1874 eV = -22.9089 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)
|
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)