Final Magnetic Moment7.012 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.086 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density4.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3CrO4 + LiCrO2 + 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 0 0> | 138.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 189.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 173.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 135.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 265.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 173.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 277.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 303.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 86.8 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 113.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 156.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 312.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 222.0 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 135.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 148.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 173.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 138.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 364.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 156.3 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 265.7 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 166.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 121.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 296.0 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 265.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 296.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 225.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 316.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 148.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 156.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 113.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 260.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 277.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 191.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 341.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 151.8 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 135.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 364.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 329.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 173.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 156.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 295.2 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 265.7 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 151.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 90.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 329.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 260.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 138.9 |
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 |
---|---|---|---|
Li5Fe7O12 (mp-771531) | 0.1284 | 0.025 | 3 |
Li3Ni5O8 (mp-762213) | 0.1182 | 0.006 | 3 |
Li2NbS3 (mp-754779) | 0.1586 | 0.085 | 3 |
Li5Fe11O16 (mp-762692) | 0.1382 | 0.043 | 3 |
Li2PtO3 (mp-531826) | 0.1566 | 0.000 | 3 |
Li4Cr3NiO8 (mp-769999) | 0.0915 | 0.052 | 4 |
Li4Cr3NiO8 (mp-770297) | 0.0966 | 0.250 | 4 |
Li4Cr3NiO8 (mp-770249) | 0.0852 | 0.024 | 4 |
Li4Cr3NiO8 (mp-770231) | 0.0892 | 0.027 | 4 |
Li4Cr3NiO8 (mp-770039) | 0.0988 | 0.192 | 4 |
Bi2Te3 (mp-568390) | 0.2328 | 0.248 | 2 |
AgBr (mp-570301) | 0.2772 | 0.042 | 2 |
In2Se3 (mp-1068548) | 0.2406 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2220 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2628 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5574 | 0.139 | 5 |
Hg (mp-982872) | 0.3880 | 0.020 | 1 |
Sb (mp-632286) | 0.3677 | 0.059 | 1 |
Te (mp-570459) | 0.4519 | 0.044 | 1 |
Te (mp-10654) | 0.4277 | 0.047 | 1 |
Te (mp-105) | 0.3362 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Ni_pv O |
Final Energy/Atom-6.2607 eV |
Corrected Energy-85.7889 eV
Uncorrected energy = -75.1279 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Composition-based energy adjustment (-2.541 eV/atom x 1.0 atoms) = -2.5410 eV
Corrected energy = -85.7889 eV
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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)