Final Magnetic Moment0.587 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-1.200 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density4.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiO2 + Li(NiO2)2 |
Band Gap0.390 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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 229.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 131.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 328.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 164.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 211.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 164.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 164.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 196.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 122.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 361.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 98.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 262.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 328.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 131.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 361.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 361.0 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 192.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 328.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 229.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 211.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 229.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 229.7 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 258.6 |
CdS (mp-672) | <1 0 1> | <1 -1 -1> | 195.1 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 258.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 361.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 361.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 229.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 243.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 361.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 361.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 328.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 262.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 361.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 196.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 229.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 98.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 328.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 164.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 262.5 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 211.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 131.3 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 248.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 131.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 131.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 229.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 361.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 196.9 |
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 |
---|---|---|---|
Li5(NiO2)8 (mp-762580) | 0.1950 | 0.131 | 3 |
Li6(NiO2)11 (mp-762450) | 0.2439 | 0.040 | 3 |
Li3(NiO2)5 (mp-762386) | 0.2296 | 0.034 | 3 |
Li9Co15O28 (mp-762878) | 0.2277 | 0.079 | 3 |
Li12Ni11O28 (mp-763296) | 0.2458 | 0.043 | 3 |
Li8MgCo13O28 (mp-778042) | 0.2405 | 0.118 | 4 |
Li9Mg(Ni6O13)2 (mp-997535) | 0.2483 | 0.033 | 4 |
Li6CoNi9O20 (mp-775263) | 0.2665 | 0.040 | 4 |
Li4Mn3(CoO4)3 (mp-778656) | 0.2458 | 0.098 | 4 |
Li4Co3(NiO4)3 (mp-778575) | 0.2591 | 0.019 | 4 |
Ni3O4 (mp-714961) | 0.5138 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.4707 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.5086 | 0.177 | 2 |
Ni3O4 (mp-656887) | 0.5027 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.5301 | 0.130 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv O |
Final Energy/Atom-4.8494 eV |
Corrected Energy-384.2971 eV
-384.2971 eV = -320.0627 eV (uncorrected energy) - 38.9520 eV (MP Advanced Correction) - 25.2824 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)