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-2.566 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + LiNbO3 + Cr2O3 |
Band Gap1.858 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group2/m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 220.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 220.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 220.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 283.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 220.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 220.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 252.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 283.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 283.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 283.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 220.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 283.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 126.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 126.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 283.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 283.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 220.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 346.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 220.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 220.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 157.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 94.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 157.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 346.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 220.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 94.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 283.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 346.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 220.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 94.5 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 157.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 94.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 283.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 126.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 346.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 126.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 157.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 346.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 154.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 283.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 283.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 220.5 |
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 |
---|---|---|---|
Mg(NiO2)2 (mvc-10888) | 0.0635 | 0.017 | 3 |
Zn(GaO2)2 (mp-5794) | 0.0653 | 0.000 | 3 |
Co2NiO4 (mp-1096547) | 0.0641 | 0.170 | 3 |
Cr2FeO4 (mp-24900) | 0.0653 | 0.003 | 3 |
YTi2O4 (mvc-13097) | 0.0607 | 0.248 | 3 |
Li2MnNi3O8 (mp-771810) | 0.0509 | 0.025 | 4 |
Li2MnCo3O8 (mp-761737) | 0.0628 | 0.028 | 4 |
Li2TiV3O8 (mp-774128) | 0.0516 | 0.017 | 4 |
Li2Fe3CuO8 (mp-772689) | 0.0593 | 0.047 | 4 |
Li2Ti3CrO8 (mp-771759) | 0.0506 | 0.005 | 4 |
Co3O4 (mp-559191) | 0.1638 | 0.046 | 2 |
In3S4 (mp-556597) | 0.1318 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.1098 | 0.046 | 2 |
Sn3N4 (mp-16031) | 0.1517 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.1858 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3881 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.3944 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3500 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3629 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3885 | 0.035 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv Cr_pv O |
Final Energy/Atom-7.6233 eV |
Corrected Energy-236.7676 eV
-236.7676 eV = -213.4530 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)