Final Magnetic Moment10.993 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-1.388 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density4.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiO8 + Fe2NiO4 + Li(NiO2)2 + Li2NiO3 |
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 [1] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 184.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 176.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 226.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 276.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 227.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 249.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 152.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 191.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 183.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 0> | 216.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 176.2 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 136.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 75.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 176.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 152.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 110.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 114.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 250.3 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 325.2 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 162.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 299.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 0> | 216.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 302.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 178.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 226.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 249.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 136.3 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 323.5 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 267.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 229.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 191.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 302.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 178.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 114.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 183.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 257.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 191.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 258.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 220.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 191.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 114.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 150.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 267.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 176.2 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 99.8 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 99.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 323.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 183.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 199.6 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 176.2 |
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 |
---|---|---|---|
Li11(RuO3)8 (mp-757395) | 0.3444 | 0.050 | 3 |
Li5(NiO2)8 (mp-762580) | 0.3845 | 0.131 | 3 |
Li3V5O10 (mp-762265) | 0.3297 | 0.047 | 3 |
Li5Fe5O12 (mp-762423) | 0.3442 | 0.478 | 3 |
Li2Mn3O6 (mp-762418) | 0.3806 | 0.586 | 3 |
Li2V5Cr2O12 (mp-782662) | 0.3476 | 0.153 | 4 |
Li8MgCo13O28 (mp-778042) | 0.3626 | 0.118 | 4 |
Li3Ti2V3O10 (mp-763639) | 0.3140 | 0.037 | 4 |
Li3Ti2Fe3O10 (mp-762694) | 0.3547 | 0.064 | 4 |
Li2Ti2V5O12 (mp-762531) | 0.3398 | 0.177 | 4 |
Ni3O4 (mp-714961) | 0.5517 | 0.000 | 2 |
Ti7O8 (mp-779692) | 0.5503 | 0.116 | 2 |
Fe3O4 (mp-715614) | 0.4816 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.4755 | 0.876 | 2 |
Ni3O4 (mp-849536) | 0.5382 | 0.130 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Ni_pv O |
Final Energy/Atom-5.3048 eV |
Corrected Energy-114.4923 eV
Uncorrected energy = -95.4873 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Composition-based energy adjustment (-2.541 eV/atom x 3.0 atoms) = -7.6230 eV
Corrected energy = -114.4923 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)