Final Magnetic Moment0.000 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-1.298 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density5.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi19Ni23O42 + LiCuO2 + 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 -1> | 204.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 236.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 273.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 338.5 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 240.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 288.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 192.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 171.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 48.1 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 240.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 337.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 171.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 177.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 144.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 309.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 152.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 136.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 48.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 48.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 171.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 96.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 167.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 192.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 309.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 171.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 229.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 171.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 273.0 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 48.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 118.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 177.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 309.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 338.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 237.4 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 240.7 |
Al (mp-134) | <1 0 0> | <0 1 1> | 229.0 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 48.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 171.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 309.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 -1> | 204.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 229.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 171.9 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 192.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 96.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 145.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 68.8 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 144.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2MoO3 (mp-694855) | 0.1694 | 0.111 | 3 |
LiMnO2 (mp-771858) | 0.1741 | 0.052 | 3 |
Li5Fe11O16 (mp-768075) | 0.1649 | 0.020 | 3 |
LiNiO2 (mp-866271) | 0.1419 | 0.050 | 3 |
Li3Fe5O8 (mp-586092) | 0.1751 | 0.484 | 3 |
Li5Nb2Ni5O12 (mp-771502) | 0.1497 | 0.111 | 4 |
Li5Cr2Fe5O12 (mp-773222) | 0.1513 | 1.290 | 4 |
Li3Cr(CoO2)4 (mp-769795) | 0.1292 | 0.113 | 4 |
Li2CuNiO4 (mp-772597) | 0.1452 | 0.021 | 4 |
Li3Cr(NiO2)4 (mp-772253) | 0.1426 | 0.044 | 4 |
LiTe3 (mp-27466) | 0.2181 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3650 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.3352 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3471 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2762 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5043 | 0.139 | 5 |
Hg (mp-982872) | 0.5071 | 0.020 | 1 |
Sb (mp-632286) | 0.4413 | 0.059 | 1 |
Te (mp-570459) | 0.5052 | 0.044 | 1 |
Te (mp-10654) | 0.5591 | 0.047 | 1 |
Te (mp-105) | 0.4227 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cu_pv Ni_pv O |
Final Energy/Atom-4.9388 eV |
Corrected Energy-93.2957 eV
-93.2957 eV = -79.0214 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
|
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)