Final Magnetic Moment18.000 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-1.838 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.107 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. |
Density4.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3CrO4 + NiO + LiCoO2 + LiCrO2 + Li2O |
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 [1] |
HallP 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 169.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 319.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 210.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 169.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 319.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 257.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 210.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 226.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 240.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 56.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 210.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 210.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 127.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 270.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 169.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 240.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 150.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 120.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 56.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 240.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 210.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 319.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 282.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 361.0 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 204.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 319.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 240.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 255.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 339.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 282.6 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 0> | 195.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 169.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 120.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.7 |
GaSe (mp-1943) | <1 0 1> | <1 -1 1> | 204.7 |
BN (mp-984) | <0 0 1> | <0 1 1> | 191.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 361.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 210.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 240.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 270.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 90.2 |
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 |
---|---|---|---|
Li5(NiO2)4 (mp-780518) | 0.2698 | 0.065 | 3 |
Li5(FeO2)4 (mp-780312) | 0.1356 | 0.077 | 3 |
Li12Cr5O16 (mp-764428) | 0.6182 | 0.096 | 3 |
Li5(CoO2)4 (mp-780140) | 0.2596 | 0.105 | 3 |
Li5Cr4O8 (mp-850237) | 0.2636 | 0.101 | 3 |
Li10Mn3V5O16 (mp-764265) | 0.1827 | 0.083 | 4 |
Li10V3Cr5O16 (mp-764096) | 0.1640 | 0.100 | 4 |
Li10Fe5Co3O16 (mp-763869) | 0.1888 | 0.090 | 4 |
Li5V3CrO8 (mp-764013) | 0.1855 | 0.088 | 4 |
Li5FeNi3O8 (mp-765057) | 0.1652 | 0.073 | 4 |
Ti3N4 (mp-1080192) | 0.7123 | 0.101 | 2 |
Mo4P3 (mp-21833) | 0.7475 | 0.014 | 2 |
MgSi2 (mp-1073644) | 0.7324 | 0.164 | 2 |
Li10Mn2Fe3Ni3O16 (mp-764933) | 0.2068 | 0.079 | 5 |
Li10Fe2Co3Ni3O16 (mp-780632) | 0.2055 | 0.120 | 5 |
Li10Fe3Co2Ni3O16 (mp-779868) | 0.1017 | 0.100 | 5 |
Li10Mn2Fe3Co3O16 (mp-777706) | 0.1941 | 0.092 | 5 |
Li10Cr2Fe3Co3O16 (mp-774310) | 0.1468 | 0.811 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVCo: 3.32 eV Ni: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Co Ni_pv O |
Final Energy/Atom-5.6988 eV |
Corrected Energy-221.2763 eV
-221.2763 eV = -193.7607 eV (uncorrected energy) - 16.2790 eV (MP Advanced Correction) - 11.2366 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)