Final Magnetic Moment7.999 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-2.179 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + LiCrO2 |
Band Gap1.928 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 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
sign indicates spin ↑ ↓
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> | <1 1 -1> | 328.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 195.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 136.2 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 268.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 259.8 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 148.4 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 -1> | 222.6 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 136.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 117.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 45.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 317.8 |
KCl (mp-23193) | <1 1 0> | <1 -1 -1> | 222.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 319.7 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 158.0 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 136.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 232.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 198.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 311.8 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 197.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 90.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 155.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 156.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 298.0 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 259.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 272.4 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 273.7 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 273.7 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 155.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 87.2 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 197.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 317.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 232.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 158.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 174.4 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 134.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 117.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 156.4 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 -1> | 222.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 261.6 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 158.0 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 136.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 228.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 207.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 273.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 311.8 |
InAs (mp-20305) | <1 1 0> | <1 -1 -1> | 222.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 232.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 195.5 |
CdS (mp-672) | <0 0 1> | <1 -1 1> | 216.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 195.5 |
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 |
---|---|---|---|
Li7Ti5O12 (mp-779455) | 0.1559 | 0.010 | 3 |
Li2Ni5O7 (mp-767264) | 0.1533 | 0.019 | 3 |
Li3Ni5O8 (mp-762213) | 0.1396 | 0.007 | 3 |
Li2PtO3 (mp-531826) | 0.1555 | 0.000 | 3 |
LiCoO2 (mp-1097885) | 0.1435 | 0.100 | 3 |
Li2CrFeO4 (mp-865135) | 0.0410 | 0.059 | 4 |
Li4Cr3FeO8 (mp-770328) | 0.0470 | 0.002 | 4 |
Li4Cr3FeO8 (mp-770257) | 0.0425 | 0.092 | 4 |
Li4Cr3FeO8 (mp-770085) | 0.0518 | 0.092 | 4 |
Li4Cr3FeO8 (mp-769752) | 0.0469 | 0.090 | 4 |
LiTe3 (mp-27466) | 0.2958 | 0.011 | 2 |
Bi2Te3 (mp-568390) | 0.1941 | 0.477 | 2 |
In2Se3 (mp-1068548) | 0.2104 | 0.522 | 2 |
In2Se3 (mp-20830) | 0.1849 | 0.522 | 2 |
Sb2Te3 (mp-1080789) | 0.2638 | 1.144 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5600 | 0.003 | 5 |
Hg (mp-982872) | 0.3762 | 0.020 | 1 |
Sb (mp-632286) | 0.4187 | 0.066 | 1 |
Se (mp-7755) | 0.4410 | 0.180 | 1 |
Te (mp-10654) | 0.4022 | 0.044 | 1 |
Te (mp-105) | 0.3465 | 0.042 | 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-6.4411 eV |
Corrected Energy-177.2519 eV
-177.2519 eV = -154.5864 eV (uncorrected energy) - 14.2380 eV (MP Advanced Correction) - 8.4275 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)