Final Magnetic Moment6.989 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-1.295 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density4.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiO2 + Mg3NiO4 + Li(NiO2)2 + Li2NiO3 |
Band Gap0.357 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 -1 0> | 84.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 253.6 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 172.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.3 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 218.9 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 86.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 291.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 259.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 291.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 245.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 183.8 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 172.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 278.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 218.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 175.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 291.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 218.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 86.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 178.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 218.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 283.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 259.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 219.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 259.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 238.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 298.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 291.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 172.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 259.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 178.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 233.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 259.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 291.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 291.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 291.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 122.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 238.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 233.3 |
BN (mp-984) | <1 0 0> | <0 1 -1> | 291.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 183.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 233.3 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 278.1 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 259.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 178.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 238.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 218.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 259.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 -1> | 145.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 -1> | 291.9 |
MoS2 (mp-1434) | <1 0 0> | <1 -1 1> | 206.9 |
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 |
---|---|---|---|
Li8(NiO2)11 (mp-762677) | 0.2256 | 0.059 | 3 |
Li2(NiO2)3 (mp-762660) | 0.2483 | 0.028 | 3 |
Li5(NiO2)8 (mp-762580) | 0.2406 | 0.131 | 3 |
Li9Co15O28 (mp-762878) | 0.2451 | 0.064 | 3 |
Li12Ni11O28 (mp-763296) | 0.2008 | 0.043 | 3 |
Li6MnNi7O16 (mp-762958) | 0.2447 | 0.238 | 4 |
Li6MnNi7O16 (mp-762749) | 0.2471 | 0.196 | 4 |
Li2Mn2CoO6 (mp-779065) | 0.2954 | 0.077 | 4 |
Li4Co3(NiO4)3 (mp-778575) | 0.3028 | 0.019 | 4 |
Li2MnV2O6 (mp-762879) | 0.2965 | 0.393 | 4 |
Yb29S30 (mp-685187) | 0.4834 | 0.190 | 2 |
Fe32O35 (mp-863766) | 0.5597 | 1.296 | 2 |
Fe3O4 (mp-612405) | 0.5465 | 0.876 | 2 |
Zr3S4 (mp-684749) | 0.5587 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.5661 | 0.130 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mg_pv Ni_pv O |
Final Energy/Atom-4.8899 eV |
Corrected Energy-283.0675 eV
Uncorrected energy = -234.7135 eV
Composition-based energy adjustment (-0.687 eV/atom x 26.0 atoms) = -17.8620 eV
Composition-based energy adjustment (-2.541 eV/atom x 12.0 atoms) = -30.4920 eV
Corrected energy = -283.0675 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)