Final Magnetic Moment0.896 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-1.582 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.102 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. |
Density4.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi19Ni23O42 + LiNiO2 + Li2TiO3 |
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 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 225.0 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 193.7 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 221.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 243.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 291.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 243.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 165.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 294.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 291.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 276.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 50.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 281.2 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 243.2 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 147.5 |
BN (mp-984) | <1 0 0> | <1 0 1> | 150.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 168.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 135.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 150.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 145.9 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 221.2 |
BN (mp-984) | <1 0 1> | <0 1 1> | 225.0 |
BN (mp-984) | <1 1 0> | <1 0 1> | 100.5 |
BN (mp-984) | <1 1 1> | <1 0 1> | 100.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 174.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 83.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 110.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 331.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 160.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 281.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 221.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 150.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 251.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 301.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 243.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 250.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 322.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 340.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 243.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 135.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 168.8 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 135.9 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 281.3 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 276.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 160.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 331.7 |
Al (mp-134) | <1 0 0> | <0 1 1> | 112.5 |
Al (mp-134) | <1 1 0> | <0 1 -1> | 258.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 340.4 |
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 |
---|---|---|---|
Li4Ni7O11 (mp-768091) | 0.1516 | 0.031 | 3 |
Li7Ni9O16 (mp-768059) | 0.1370 | 0.021 | 3 |
Li13Ni9O22 (mp-769473) | 0.1433 | 0.008 | 3 |
Li2FeO3 (mp-774155) | 0.1462 | 0.000 | 3 |
Li17Ni11O28 (mp-761525) | 0.1213 | 0.006 | 3 |
Li5Mn2Co5O12 (mp-764942) | 0.1356 | 0.653 | 4 |
Li5Ti2Mn5O12 (mp-771552) | 0.1272 | 0.042 | 4 |
Li10FeNi9O20 (mp-769545) | 0.1248 | 0.004 | 4 |
Li5Mn2V5O12 (mp-775533) | 0.1194 | 0.062 | 4 |
Li5Mn(Ni2O5)2 (mp-853151) | 0.1430 | 0.074 | 4 |
Te2Au (mp-1662) | 0.3648 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3447 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3632 | 0.009 | 2 |
Sn4As3 (mp-12531) | 0.4596 | 0.000 | 2 |
Te2Au (mp-567525) | 0.3633 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.3902 | 0.005 | 5 |
Hg (mp-982872) | 0.7132 | 0.020 | 1 |
Sb (mp-632286) | 0.5710 | 0.059 | 1 |
Bi (mp-23152) | 0.6990 | 0.000 | 1 |
Te (mp-570459) | 0.5468 | 0.044 | 1 |
Te (mp-105) | 0.6212 | 0.047 | 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-5.2197 eV |
Corrected Energy-193.4163 eV
-193.4163 eV = -167.0317 eV (uncorrected energy) - 15.1480 eV (MP Advanced Correction) - 11.2366 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)