Final Magnetic Moment3.994 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-1.929 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + Li19Ni23O42 + 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] |
---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 204.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 266.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 145.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 204.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 263.3 |
BN (mp-984) | <1 1 1> | <1 0 1> | 266.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 204.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 204.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 117.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 146.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 117.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 321.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 263.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 204.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 234.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 234.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 204.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 263.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 321.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 234.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 321.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 204.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 321.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 351.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 321.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 263.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 204.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 204.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 204.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 145.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 87.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 251.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 234.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 167.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 251.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 167.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 204.8 |
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 |
---|---|---|---|
Li7Ti5O12 (mp-779455) | 0.1854 | 0.014 | 3 |
Li3Ni5O8 (mp-771980) | 0.1652 | 0.012 | 3 |
Li3Ni5O8 (mp-762213) | 0.1821 | 0.006 | 3 |
LiFeO2 (mp-19419) | 0.1958 | 0.075 | 3 |
Ba2PCl (mp-27869) | 0.1967 | 0.000 | 3 |
Li2CrNiO4 (mp-762507) | 0.1288 | 0.039 | 4 |
Li4Ni3SbO8 (mp-769961) | 0.1371 | 0.001 | 4 |
Li4Cr3CoO8 (mp-769750) | 0.1455 | 0.020 | 4 |
Li4Cr3CoO8 (mp-769744) | 0.1393 | 0.019 | 4 |
Li4NbNi3O8 (mp-769907) | 0.1439 | 0.046 | 4 |
LiTe3 (mp-27466) | 0.2763 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.2533 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.1864 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2091 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2558 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5556 | 0.139 | 5 |
Hg (mp-982872) | 0.3965 | 0.020 | 1 |
Se (mp-7755) | 0.4481 | 0.181 | 1 |
Te (mp-10654) | 0.4480 | 0.047 | 1 |
Te (mp-105) | 0.3693 | 0.047 | 1 |
P (mp-53) | 0.4709 | 0.144 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Ni_pv O |
Final Energy/Atom-5.7005 eV |
Corrected Energy-104.3267 eV
Uncorrected energy = -91.2077 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 = -104.3267 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)