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 OrderingNM |
Formation Energy / Atom-1.357 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density4.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiO2 + LiCuO2 |
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 [2] |
Hall-P 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 253.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 221.6 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 -1> | 201.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 203.0 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 151.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 127.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 108.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 181.1 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 216.5 |
KCl (mp-23193) | <1 0 0> | <1 -1 -1> | 201.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 265.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 -1> | 251.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 72.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 279.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 166.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 221.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 166.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 1> | 200.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 192.8 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 77.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 177.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 108.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 145.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 277.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 166.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 265.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 177.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 145.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 152.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 279.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 279.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 183.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 181.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 110.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 203.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 108.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 177.9 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 221.6 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 146.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 265.9 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 166.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 254.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 177.9 |
Te2W (mp-22693) | <0 0 1> | <1 -1 -1> | 151.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 290.1 |
Te2W (mp-22693) | <1 0 1> | <1 -1 -1> | 100.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 228.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 269.9 |
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 |
---|---|---|---|
Li3FeO4 (mp-779985) | 0.4581 | 0.060 | 3 |
LiCr3O4 (mp-774235) | 0.4427 | 0.134 | 3 |
LiTmO2 (mp-754237) | 0.4545 | 0.000 | 3 |
LiGdO2 (mp-754204) | 0.4523 | 0.041 | 3 |
LiLuO2 (mp-754605) | 0.4555 | 0.000 | 3 |
Li5Co2Cu5O12 (mp-771506) | 0.1928 | 0.083 | 4 |
Li5Mn2Cu3O10 (mp-771451) | 0.1327 | 0.047 | 4 |
Li3Cu2SbO6 (mp-767480) | 0.1875 | 0.043 | 4 |
Li5Cr2Cu3O10 (mp-770005) | 0.1855 | 0.254 | 4 |
Li5Co2Cu3O10 (mp-761783) | 0.1318 | 0.051 | 4 |
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-4.9336 eV |
Corrected Energy-110.6243 eV
Uncorrected energy = -98.6723 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -110.6243 eV
|
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)