Final Magnetic Moment0.165 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-1.082 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 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. |
Density4.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiO2 + Li(NiO2)2 |
Band Gap0.319 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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) | <0 0 1> | <0 0 1> | 336.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 126.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 294.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 281.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 126.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 294.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 169.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 56.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 210.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 281.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 168.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 111.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 255.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 290.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 185.0 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 281.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 281.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 294.3 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 281.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 247.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 298.3 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 223.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 336.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 204.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 111.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 126.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 149.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 336.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 290.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 255.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 281.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 149.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 281.8 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 223.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 336.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 210.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 247.2 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 149.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 153.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 153.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 252.3 |
BN (mp-984) | <1 1 1> | <1 0 1> | 298.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 290.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 153.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 247.2 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 210.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 204.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 84.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 126.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 336.3 |
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 |
---|---|---|---|
Li2(CoO2)3 (mp-763622) | 0.2826 | 0.015 | 3 |
Li2Cr3O6 (mp-762466) | 0.2513 | 0.074 | 3 |
Li5Cr5O12 (mp-762528) | 0.3036 | 0.103 | 3 |
Li3V2O6 (mp-762268) | 0.3027 | 0.082 | 3 |
Li2(FeO2)3 (mp-762575) | 0.1847 | 0.072 | 3 |
Li6Co5Ni3O16 (mp-764134) | 0.3074 | 0.071 | 4 |
Li3Mn3CrO8 (mp-764036) | 0.3351 | 0.266 | 4 |
Li6Mn5Ni3O16 (mp-763980) | 0.3038 | 0.080 | 4 |
Li3FeNi3O8 (mp-764133) | 0.3078 | 0.058 | 4 |
Li2Fe2NiO6 (mp-762754) | 0.3195 | 0.118 | 4 |
Ni6O7 (mp-767815) | 0.5243 | 0.047 | 2 |
Ti10O11 (mp-684733) | 0.5265 | 0.146 | 2 |
Ni5O6 (mp-782702) | 0.4987 | 0.041 | 2 |
V6C5 (mp-28731) | 0.5422 | 0.000 | 2 |
Fe10O11 (mp-714908) | 0.5158 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3220 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv O |
Final Energy/Atom-4.7311 eV |
Corrected Energy-127.5750 eV
Uncorrected energy = -104.0850 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.541 eV/atom x 6.0 atoms) = -15.2460 eV
Corrected energy = -127.5750 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)