Final Magnetic Moment1.418 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-1.623 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi19Ni23O42 + Li2SnO3 + NiO |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 216.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 216.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 216.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 216.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 175.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 340.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 216.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 216.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 278.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 278.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 216.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 247.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 154.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 278.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 340.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 216.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 278.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 278.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 216.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 247.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 216.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 278.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 340.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 340.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 92.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 151.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 154.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 92.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 216.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 278.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 123.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 216.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 154.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 340.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 216.7 |
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 |
---|---|---|---|
Li2MoO3 (mp-694855) | 0.2134 | 0.111 | 3 |
Li3Ni5O8 (mp-762213) | 0.1892 | 0.006 | 3 |
Li3Mn5O8 (mp-771942) | 0.1622 | 0.053 | 3 |
Li5Fe11O16 (mp-762692) | 0.1912 | 0.043 | 3 |
Li3Fe5O8 (mp-586092) | 0.2083 | 0.484 | 3 |
Li5Fe5(NiO6)2 (mp-771555) | 0.1577 | 0.027 | 4 |
Li4Cr3CoO8 (mp-770355) | 0.1584 | 0.049 | 4 |
Li4TiCo3O8 (mp-770897) | 0.1605 | 0.063 | 4 |
Li5Fe5(CoO6)2 (mp-850359) | 0.1669 | 0.093 | 4 |
Li3Cr(CoO3)2 (mp-761831) | 0.1640 | 0.057 | 4 |
LiTe3 (mp-27466) | 0.2982 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3330 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2950 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2824 | 0.530 | 2 |
Sn4As3 (mp-12531) | 0.3308 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4923 | 0.139 | 5 |
Hg (mp-982872) | 0.5300 | 0.020 | 1 |
Sb (mp-632286) | 0.5024 | 0.059 | 1 |
Te (mp-570459) | 0.5402 | 0.044 | 1 |
Te (mp-10654) | 0.5531 | 0.047 | 1 |
Te (mp-105) | 0.4784 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv Sn_d O |
Final Energy/Atom-5.1506 eV |
Corrected Energy-95.5290 eV
Uncorrected energy = -82.4100 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-2.541 eV/atom x 3.0 atoms) = -7.6230 eV
Corrected energy = -95.5290 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)