Final Magnetic Moment1.000 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-1.485 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoNiO4 + 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 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 -1 0> | 326.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 259.5 |
AlN (mp-661) | <1 0 0> | <1 -1 -1> | 109.3 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 140.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 296.6 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 140.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 265.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 201.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 33.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 46.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 166.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 164.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 201.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 115.3 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 186.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 200.8 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 233.3 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 219.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 203.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 86.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 299.1 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 140.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 314.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 93.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 132.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 280.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 46.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 66.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 164.8 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 296.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 201.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 33.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 166.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 46.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 46.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 33.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 28.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 201.8 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 263.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 166.2 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 233.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 342.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 28.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 33.0 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 46.7 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 273.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 -1> | 279.9 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 -1> | 273.2 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 0> | 140.0 |
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 |
---|---|---|---|
Li3(CoO2)4 (mp-764781) | 0.1885 | 0.132 | 3 |
Li4Ti3O8 (mp-755266) | 0.1895 | 0.061 | 3 |
Li3(NiO2)4 (mp-850106) | 0.1717 | 0.015 | 3 |
Li3(NiO2)4 (mp-769727) | 0.1682 | 0.012 | 3 |
Li3(NiO2)4 (mvc-16810) | 0.1568 | 0.018 | 3 |
Li3MnNi3O8 (mp-762583) | 0.1206 | 0.022 | 4 |
Li3Fe2(CoO4)2 (mp-777323) | 0.1097 | 0.065 | 4 |
Li3Mn2(NiO4)2 (mp-763752) | 0.1119 | 0.464 | 4 |
Li3Ti2(NiO4)2 (mp-763633) | 0.1139 | 0.079 | 4 |
Li3Ti2(FeO4)2 (mp-762702) | 0.1095 | 0.072 | 4 |
Fe8O9 (mp-763787) | 0.2415 | 0.061 | 2 |
Fe9O10 (mp-763441) | 0.2270 | 0.039 | 2 |
Fe7O8 (mp-715333) | 0.1878 | 0.063 | 2 |
Fe8O9 (mp-705588) | 0.2105 | 0.049 | 2 |
Fe10O11 (mp-705555) | 0.2594 | 0.044 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4181 | 0.882 | 5 |
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-5.3114 eV |
Corrected Energy-93.3649 eV
-93.3649 eV = -79.6706 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)