Final Magnetic Moment12.983 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-1.556 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.161 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. |
Density4.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi9Co7O16 + Li2CoO3 + NiO |
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 |
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) | <0 0 1> | <0 0 1> | 113.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 162.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 310.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 338.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 243.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 140.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 243.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 338.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 338.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 140.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 254.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 197.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 254.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 84.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 310.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 367.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 225.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 113.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 197.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 310.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.7 |
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> | 310.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 113.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 243.5 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 140.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 338.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 197.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 162.3 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 225.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 225.9 |
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) | <1 0 0> | <0 0 1> | 310.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 28.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 197.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 84.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 254.1 |
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 |
---|---|---|---|
Li7Ti5O12 (mp-779455) | 0.1903 | 0.014 | 3 |
Sr2HN (mp-690794) | 0.1828 | 0.000 | 3 |
Li2SnO3 (mp-3540) | 0.1894 | 0.000 | 3 |
Li2PtO3 (mp-531826) | 0.1662 | 0.000 | 3 |
LiCoO2 (mp-24850) | 0.1890 | 0.193 | 3 |
Li4Cr3FeO8 (mp-770328) | 0.1267 | 0.656 | 4 |
Li4Cr3CoO8 (mp-770255) | 0.1288 | 0.049 | 4 |
Li4Cr3NiO8 (mp-770231) | 0.1272 | 0.027 | 4 |
Li4Cr3FeO8 (mp-770085) | 0.1291 | 0.521 | 4 |
Li3Fe(CoO3)2 (mp-761602) | 0.1234 | 0.165 | 4 |
LiTe3 (mp-27466) | 0.3231 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.2255 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2757 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2583 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3162 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4951 | 0.139 | 5 |
Hg (mp-982872) | 0.4475 | 0.020 | 1 |
Sb (mp-632286) | 0.4331 | 0.059 | 1 |
Te (mp-570459) | 0.4804 | 0.044 | 1 |
Te (mp-10654) | 0.4790 | 0.047 | 1 |
Te (mp-105) | 0.4208 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Co Ni_pv O |
Final Energy/Atom-5.3631 eV |
Corrected Energy-98.7606 eV
Uncorrected energy = -85.8096 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Composition-based energy adjustment (-2.541 eV/atom x 1.0 atoms) = -2.5410 eV
Corrected energy = -98.7606 eV
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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)