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 OrderingAFM |
Formation Energy / Atom-2.214 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiO2 + LiF |
Band Gap0.499 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 MauguinP2/c [13] |
Hall-P 2yc |
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%)
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) | <1 0 0> | <1 1 1> | 212.1 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 168.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 204.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 166.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 150.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 309.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 34.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 47.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 166.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 309.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 236.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 166.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 206.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 150.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 312.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 265.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 265.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 189.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 151.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 204.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 309.4 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 188.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 94.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 265.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 166.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 227.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 94.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 261.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 214.2 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 312.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 58.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 210.5 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 312.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 47.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 189.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 34.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 166.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 263.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 159.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 113.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 47.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 173.7 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 252.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 309.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 189.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 34.7 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 113.7 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 243.1 |
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 |
---|---|---|---|
Li4NpO5 (mp-9159) | 0.1826 | 0.000 | 3 |
Li19Ni23O42 (mp-698842) | 0.1858 | 0.000 | 3 |
Li13Ni15O28 (mp-769435) | 0.1684 | 0.005 | 3 |
LiCr2O3 (mp-769787) | 0.1849 | 0.078 | 3 |
Li3Fe5O8 (mp-586092) | 0.1940 | 0.484 | 3 |
Li3Mn(OF)2 (mp-766977) | 0.1466 | 0.070 | 4 |
Li2FeO2F (mp-777240) | 0.1456 | 0.098 | 4 |
Li3Co(OF)2 (mp-781675) | 0.1258 | 0.145 | 4 |
Li2TiFe2O5 (mp-769660) | 0.1564 | 0.051 | 4 |
Li5Mn5(NiO6)2 (mp-774245) | 0.1513 | 0.028 | 4 |
LiTe3 (mp-27466) | 0.2302 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.4105 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.4164 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.4085 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3362 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5278 | 0.005 | 5 |
Hg (mp-982872) | 0.5624 | 0.020 | 1 |
Sb (mp-632286) | 0.4419 | 0.059 | 1 |
Te (mp-570459) | 0.4880 | 0.044 | 1 |
Te (mp-10654) | 0.6009 | 0.047 | 1 |
Te (mp-105) | 0.4602 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv O F |
Final Energy/Atom-4.7981 eV |
Corrected Energy-167.8142 eV
-167.8142 eV = -153.5399 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 5.6183 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)