Final Magnetic Moment14.000 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-2.316 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.519 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + Li4CrFe3O8 |
Band Gap2.310 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 332.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 231.0 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 141.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 259.9 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 266.3 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 196.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 209.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 332.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 231.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 239.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 316.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 108.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 317.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 270.9 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 -1> | 278.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 288.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 283.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 144.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 259.9 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 212.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 316.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 288.8 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 270.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 231.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 239.8 |
KCl (mp-23193) | <1 0 0> | <1 -1 -1> | 278.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 239.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 328.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 231.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 259.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 -1> | 278.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 158.3 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 262.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 209.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 119.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 211.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 202.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 332.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 263.9 |
TePb (mp-19717) | <1 1 0> | <1 1 -1> | 250.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 317.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 316.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 263.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 209.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 332.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 332.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 -1> | 278.7 |
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 |
---|---|---|---|
NaYbO2 (mp-752924) | 0.1385 | 0.095 | 3 |
Ba2PCl (mp-27869) | 0.1444 | 0.000 | 3 |
LiNiO2 (mp-25592) | 0.1174 | 0.012 | 3 |
LiMnO2 (mp-25539) | 0.1342 | 0.100 | 3 |
LiCoO2 (mp-894498) | 0.1416 | 0.000 | 3 |
Li4Cr3FeO8 (mp-769758) | 0.0232 | 0.502 | 4 |
Li4Cr3FeO8 (mp-769752) | 0.0337 | 0.502 | 4 |
Li4VCr3O8 (mp-769593) | 0.0547 | 0.030 | 4 |
Li4Cr3FeO8 (mp-765502) | 0.0459 | 0.520 | 4 |
Li4V3CrO8 (mp-861746) | 0.0563 | 0.036 | 4 |
Bi2Te3 (mp-568390) | 0.1811 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2152 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.1846 | 0.530 | 2 |
SrN (mp-1078609) | 0.2766 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.2621 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5960 | 0.139 | 5 |
Hg (mp-982872) | 0.3421 | 0.020 | 1 |
Sb (mp-632286) | 0.4193 | 0.059 | 1 |
Se (mp-7755) | 0.4076 | 0.181 | 1 |
Te (mp-10654) | 0.3631 | 0.047 | 1 |
Te (mp-105) | 0.3285 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Fe_pv O |
Final Energy/Atom-6.7071 eV |
Corrected Energy-242.1237 eV
Uncorrected energy = -214.6257 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 6.0 atoms) = -11.9940 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -242.1237 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)