Final Magnetic Moment10.000 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-2.085 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + Li3NbO4 + CoO |
Band Gap0.193 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 216.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 216.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 216.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 216.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 278.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 216.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 278.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 216.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 216.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 216.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 247.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 340.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 278.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 264.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 278.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 247.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 278.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 154.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 340.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 123.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 154.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 152.8 |
C (mp-66) | <1 0 0> | <1 1 0> | 152.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 216.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 247.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 340.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 278.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 216.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 247.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 340.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 340.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 216.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 216.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 340.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 92.9 |
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 |
---|---|---|---|
Li4Ni5O9 (mp-767950) | 0.2384 | 0.051 | 3 |
Li19Ni23O42 (mp-698842) | 0.2400 | 0.000 | 3 |
LiNiO2 (mp-764767) | 0.2126 | 0.010 | 3 |
Li3Mn5O8 (mp-771942) | 0.2381 | 0.053 | 3 |
Li3Fe5O8 (mp-586092) | 0.2358 | 0.484 | 3 |
Li4CrNi3O8 (mp-771459) | 0.1606 | 0.039 | 4 |
Li3MnOF3 (mp-779954) | 0.1627 | 0.098 | 4 |
Li4Mn3SbO8 (mp-774006) | 0.1682 | 0.048 | 4 |
Li4Cu3SbO8 (mp-756948) | 0.0835 | 0.080 | 4 |
Li4Mn3NbO8 (mp-771729) | 0.1705 | 0.076 | 4 |
LiTe3 (mp-27466) | 0.2977 | 0.009 | 2 |
In2Se3 (mp-1068548) | 0.3598 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3519 | 0.530 | 2 |
Sn4As3 (mp-12531) | 0.3512 | 0.000 | 2 |
Sb2Te3 (mp-1080789) | 0.3612 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4610 | 0.005 | 5 |
Hg (mp-982872) | 0.5923 | 0.020 | 1 |
Sb (mp-632286) | 0.5404 | 0.059 | 1 |
Te (mp-570459) | 0.5341 | 0.044 | 1 |
Te (mp-10654) | 0.6175 | 0.047 | 1 |
Te (mp-105) | 0.5255 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv Co O |
Final Energy/Atom-6.2974 eV |
Corrected Energy-111.9984 eV
-111.9984 eV = -100.7581 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)