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-2.147 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.519 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4CrFe3O8 |
Band Gap1.921 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 237.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 123.4 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 274.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 308.5 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 1> | 215.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 291.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 278.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 237.5 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 217.1 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 190.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 318.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 212.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 326.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 326.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 326.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 286.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 286.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 296.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 326.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 286.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 267.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 237.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 207.8 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 254.6 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 162.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 148.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 246.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 207.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.2 |
Te2W (mp-22693) | <0 1 1> | <1 -1 1> | 287.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 271.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 296.9 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 271.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 123.4 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 217.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 267.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 148.5 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 267.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 237.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 237.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 237.5 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 254.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 141.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 267.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 246.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 89.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 -1 -1> | 308.8 |
CdTe (mp-406) | <1 0 0> | <1 -1 0> | 136.8 |
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 |
---|---|---|---|
LiMoO2 (mp-19338) | 0.1168 | 0.008 | 3 |
LiNiO2 (mp-25592) | 0.0666 | 0.012 | 3 |
LiCuO2 (mp-25372) | 0.1005 | 0.068 | 3 |
LiMnO2 (mp-25539) | 0.0833 | 0.098 | 3 |
LiCoO2 (mp-894498) | 0.0809 | 0.032 | 3 |
Li4CrFe3O8 (mp-770230) | 0.0109 | 1.511 | 4 |
Li4CrFe3O8 (mp-770076) | 0.0202 | 1.764 | 4 |
Li2CrFeO4 (mp-770013) | 0.0221 | 1.005 | 4 |
Li2CrFeO4 (mp-769992) | 0.0229 | 1.178 | 4 |
Li4CrFe3O8 (mp-771082) | 0.0198 | 0.000 | 4 |
Bi2Te3 (mp-568390) | 0.1902 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2236 | 0.530 | 2 |
PbS (mp-1057015) | 0.2392 | 0.001 | 2 |
In2Se3 (mp-20830) | 0.1892 | 0.530 | 2 |
SrN (mp-1078609) | 0.2319 | 0.438 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6600 | 0.005 | 5 |
Hg (mp-982872) | 0.2877 | 0.020 | 1 |
Se (mp-7755) | 0.3485 | 0.181 | 1 |
Te (mp-10654) | 0.2978 | 0.047 | 1 |
Te (mp-105) | 0.2972 | 0.047 | 1 |
P (mp-53) | 0.3815 | 0.144 | 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-6.3006 eV |
Corrected Energy-233.2804 eV
-233.2804 eV = -201.6198 eV (uncorrected energy) - 20.4240 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)