Final Magnetic Moment2.036 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.560 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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. |
Density4.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoO3 + 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 MauguinP2/m [10] |
Hall-P 2y |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 225.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 264.7 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 135.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 240.5 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 120.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 72.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 161.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 168.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 271.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 205.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 102.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 33.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 48.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 169.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 141.2 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 152.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 219.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 152.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 216.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 131.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 278.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 216.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 144.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 221.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 44.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 190.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 72.2 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 84.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 205.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 96.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 135.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 135.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 253.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 264.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 169.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 152.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 216.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 131.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 33.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 48.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 169.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 112.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 120.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 168.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 162.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 351.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 264.6 |
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 |
---|---|---|---|
Li4Ni7O11 (mp-768091) | 0.1725 | 0.031 | 3 |
Li7Ni9O16 (mp-768059) | 0.1622 | 0.021 | 3 |
Li13Co15O28 (mp-768062) | 0.1661 | 0.115 | 3 |
LiNiO2 (mp-774102) | 0.1252 | 0.060 | 3 |
LiNiO2 (mp-850062) | 0.1689 | 0.009 | 3 |
Li2MnNiO4 (mp-771665) | 0.1345 | 0.039 | 4 |
Li2FeNiO4 (mp-773326) | 0.0936 | 0.042 | 4 |
Li2VCoO4 (mp-773359) | 0.1692 | 0.058 | 4 |
Li2TiFeO4 (mp-765697) | 0.1648 | 0.048 | 4 |
Li2MnCoO4 (mp-765529) | 0.1642 | 0.034 | 4 |
Te2Au (mp-1662) | 0.3577 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.4120 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3386 | 0.009 | 2 |
Ga2Te3 (mp-1070116) | 0.4586 | 0.334 | 2 |
Te2Au (mp-567525) | 0.3637 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4416 | 0.005 | 5 |
Hg (mp-982872) | 0.6467 | 0.020 | 1 |
Sb (mp-632286) | 0.5079 | 0.059 | 1 |
Bi (mp-23152) | 0.6866 | 0.000 | 1 |
Te (mp-570459) | 0.5229 | 0.044 | 1 |
Te (mp-105) | 0.5569 | 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-5.2665 eV |
Corrected Energy-97.9579 eV
-97.9579 eV = -84.2636 eV (uncorrected energy) - 8.0760 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)