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 OrderingFiM |
Formation Energy / Atom-2.513 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density3.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi32Ti11Cr5O48 + Li2CrO4 + Cr2O3 + TiO2 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 106.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.1 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 216.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 199.1 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 1> | 284.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 212.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 99.5 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 1> | 320.1 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 151.7 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 236.2 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 151.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 278.0 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 1> | 142.3 |
KCl (mp-23193) | <1 0 0> | <1 -1 1> | 320.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.0 |
AlN (mp-661) | <0 0 1> | <1 -1 1> | 177.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 99.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 1> | 213.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 142.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 1> | 284.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 1> | 320.1 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 142.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 212.0 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 185.7 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 106.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 272.6 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 177.8 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 151.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 142.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 236.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 99.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.4 |
LiF (mp-1138) | <1 1 0> | <1 -1 1> | 71.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 1> | 142.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 199.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 363.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 248.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 232.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 199.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.3 |
TePb (mp-19717) | <1 0 0> | <1 -1 1> | 177.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 212.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 157.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 298.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 154.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 291.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.6 |
Te2Mo (mp-602) | <1 1 0> | <1 -1 1> | 284.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 49.8 |
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 |
---|---|---|---|
Li(CoO2)2 (mp-763702) | 0.1876 | 0.071 | 3 |
Ca(MnS2)2 (mvc-16788) | 0.1939 | 0.084 | 3 |
Zn(NiS2)2 (mvc-16786) | 0.1712 | 0.197 | 3 |
Y(MnS2)2 (mvc-16792) | 0.1656 | 0.042 | 3 |
LiCr2O4 (mvc-16816) | 0.1770 | 0.089 | 3 |
Li2MnCr3O8 (mp-780543) | 0.1025 | 0.094 | 4 |
Li2Cr3FeO8 (mp-780014) | 0.1373 | 0.662 | 4 |
Li2Cr3FeO8 (mp-779991) | 0.1364 | 0.643 | 4 |
Li2MnCr3O8 (mp-781699) | 0.1170 | 0.063 | 4 |
Li2V3CrO8 (mp-781740) | 0.1410 | 0.082 | 4 |
Ni3O4 (mp-714961) | 0.3602 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.3017 | 0.466 | 2 |
Fe3O4 (mp-612405) | 0.3311 | 0.175 | 2 |
Ni3O4 (mp-656887) | 0.3901 | 0.000 | 2 |
Ni3Cl4 (mp-1096769) | 0.3963 | 0.267 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Cr_pv O |
Final Energy/Atom-7.4128 eV |
Corrected Energy-230.8741 eV
-230.8741 eV = -207.5595 eV (uncorrected energy) - 12.0780 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)