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 OrderingNM |
Formation Energy / Atom-1.845 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CrO4 + LiCr3O8 + O2 |
Band Gap2.201 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 MauguinP41212 [92] |
HallP 4abw 2nw |
Point Group422 |
Crystal Systemtetragonal |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 175.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 350.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 306.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 279.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 175.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 124.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 233.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 350.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 218.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 218.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 262.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 218.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 306.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 247.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 350.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 350.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 218.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 279.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 186.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 350.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 279.8 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 279.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 43.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 131.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 218.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 247.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 218.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 350.0 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 248.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 43.7 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 186.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 124.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 218.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 218.7 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 279.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 87.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 218.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 306.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 175.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 218.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 175.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 262.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 175.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 218.7 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 279.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 43.7 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 186.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 350.0 |
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 |
---|---|---|---|
TiBi2O5 (mp-752676) | 0.4974 | 0.000 | 3 |
Lu2Si2O7 (mp-18385) | 0.4105 | 0.020 | 3 |
Sm2Ge2O7 (mp-772840) | 0.4879 | 0.021 | 3 |
Tb2Ge2O7 (mp-14649) | 0.5048 | 0.000 | 3 |
Eu2Ge2O7 (mp-22828) | 0.4875 | 0.687 | 3 |
BaZn2(PO4)2 (mp-6089) | 0.6169 | 0.000 | 4 |
LiBiP2O7 (mp-684489) | 0.6195 | 0.037 | 4 |
LuMoClO4 (mp-567057) | 0.5591 | 0.007 | 4 |
Na2UP2O9 (mp-15385) | 0.5657 | 0.000 | 4 |
Na2ZnSi3O8 (mp-6481) | 0.6518 | 0.000 | 4 |
Ce4Si4N7ClO3 (mp-677082) | 0.7454 | 0.009 | 5 |
SrZnP2WO8 (mvc-3145) | 0.7110 | 0.279 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv O |
Final Energy/Atom-6.2830 eV |
Corrected Energy-312.2181 eV
-312.2181 eV = -276.4500 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 16.1040 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)