Final Magnetic Moment0.092 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-1.170 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.238 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi19Ni23O42 + Li(NiO2)2 + Li2MnO3 + NiO |
Band Gap0.017 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) | <1 0 0> | <0 0 1> | 221.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 221.8 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 203.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 287.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 221.8 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 -1> | 102.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 354.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 177.4 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 0> | 284.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 254.6 |
BaF2 (mp-1029) | <1 1 1> | <1 -1 -1> | 203.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 133.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 287.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 310.5 |
KCl (mp-23193) | <1 1 1> | <1 -1 -1> | 203.9 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 254.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 354.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 241.6 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 295.5 |
InAs (mp-20305) | <1 1 1> | <1 -1 -1> | 203.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 354.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 191.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 354.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 354.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 354.9 |
LiF (mp-1138) | <1 1 1> | <1 -1 -1> | 203.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 241.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 241.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 241.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 -1> | 102.0 |
GaSe (mp-1943) | <0 0 1> | <1 -1 -1> | 102.0 |
BN (mp-984) | <1 0 0> | <1 -1 1> | 215.2 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 284.9 |
BN (mp-984) | <1 1 0> | <1 -1 -1> | 102.0 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 228.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 354.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 133.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 354.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 165.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 228.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 -1 -1> | 203.9 |
C (mp-66) | <1 1 1> | <1 -1 0> | 284.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 354.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 241.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 354.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 295.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 287.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 310.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 133.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 221.8 |
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) | 0.1868 | 0.059 | 3 |
Li2(NiO2)3 (mp-762660) | 0.3162 | 0.028 | 3 |
Li9Co15O28 (mp-762878) | 0.2453 | 0.064 | 3 |
Li9Ni15O28 (mp-997538) | 0.2790 | 0.033 | 3 |
Li12Ni11O28 (mp-763296) | 0.3250 | 0.043 | 3 |
Li6MnNi7O16 (mp-762749) | 0.2669 | 0.196 | 4 |
Li4Mn(Ni2O5)2 (mp-762612) | 0.3396 | 0.159 | 4 |
Li9Mg(Ni6O13)2 (mp-997535) | 0.2447 | 0.033 | 4 |
Li4Co3(NiO4)3 (mp-778575) | 0.3312 | 0.019 | 4 |
Li2Mn(CoO3)2 (mp-778337) | 0.3165 | 0.179 | 4 |
Fe15O16 (mp-705551) | 0.5834 | 0.077 | 2 |
Fe13O15 (mp-767312) | 0.5969 | 0.601 | 2 |
Yb29S30 (mp-685187) | 0.4606 | 0.190 | 2 |
Fe32O35 (mp-863766) | 0.4889 | 1.296 | 2 |
Ni3O4 (mp-849536) | 0.5962 | 0.130 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Ni_pv O |
Final Energy/Atom-4.9097 eV |
Corrected Energy-355.4746 eV
Uncorrected energy = -294.5806 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Composition-based energy adjustment (-2.541 eV/atom x 14.0 atoms) = -35.5740 eV
Corrected energy = -355.4746 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)