Final Magnetic Moment3.000 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-1.399 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density4.66 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 338.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 76.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 335.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 164.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 263.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 208.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 150.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 104.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 300.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 263.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 154.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 219.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 278.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 186.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 135.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 329.3 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 263.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 187.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 112.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 270.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 101.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 177.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 186.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 -1> | 210.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 188.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 228.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 192.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 177.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 260.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 187.9 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 -1> | 158.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 329.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 208.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 60.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 154.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 112.8 |
KCl (mp-23193) | <1 0 0> | <1 -1 -1> | 210.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 300.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 112.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 329.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 164.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 187.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 164.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 202.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 240.4 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 164.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 187.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 228.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 152.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 263.1 |
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 |
---|---|---|---|
Li19Ni23O42 (mp-698842) | 0.1708 | 0.000 | 3 |
Li5Ni7O12 (mp-771626) | 0.1215 | 0.015 | 3 |
Li13Ni15O28 (mp-761369) | 0.1922 | 0.006 | 3 |
Li13Ni15O28 (mp-769435) | 0.1711 | 0.005 | 3 |
Li17Ni11O28 (mp-761525) | 0.1837 | 0.006 | 3 |
Li5Ni3(SnO5)2 (mp-771450) | 0.1373 | 0.012 | 4 |
Li5Mn2Ni3O10 (mp-771234) | 0.1509 | 0.015 | 4 |
Li4Ni3O6F (mp-764986) | 0.1450 | 0.063 | 4 |
Li5Mn5(FeO6)2 (mp-765929) | 0.1481 | 0.033 | 4 |
Li5Co2Ni3O10 (mp-773251) | 0.1287 | 0.011 | 4 |
Te2Au (mp-1662) | 0.4246 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3582 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3393 | 0.009 | 2 |
Sb2Te3 (mp-1080789) | 0.4721 | 0.128 | 2 |
Te2Au (mp-567525) | 0.4225 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4677 | 0.005 | 5 |
Sb (mp-632286) | 0.5447 | 0.059 | 1 |
Bi (mp-567379) | 0.6923 | 0.062 | 1 |
Bi (mp-23152) | 0.6902 | 0.000 | 1 |
Te (mp-570459) | 0.5264 | 0.044 | 1 |
Te (mp-105) | 0.5823 | 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-4.9513 eV |
Corrected Energy-112.5405 eV
-112.5405 eV = -99.0256 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 6.4920 eV (MP Advanced 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)