Final Magnetic Moment15.009 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-1.992 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + LiCoO2 |
Band Gap1.654 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 Group3m |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 210.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 210.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 240.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 210.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 210.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 210.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 240.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 240.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 270.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 152.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 240.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 172.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 330.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 210.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 258.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 240.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 172.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 240.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 360.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 270.0 |
BN (mp-984) | <1 1 1> | <1 0 1> | 273.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 90.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 360.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 270.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 150.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 120.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 30.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 330.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 120.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 258.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 240.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 210.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 210.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 30.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 270.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 150.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 330.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 270.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 258.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 240.0 |
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 |
---|---|---|---|
LiFe2O3 (mp-769789) | 0.1751 | 0.094 | 3 |
LiFeO2 (mp-19419) | 0.1762 | 0.075 | 3 |
LiNiO2 (mp-25592) | 0.1543 | 0.012 | 3 |
LiCoO2 (mp-894498) | 0.1723 | 0.032 | 3 |
LiCoO2 (mp-1097885) | 0.1583 | 0.043 | 3 |
Li4Cr3FeO8 (mp-770224) | 0.0796 | 0.519 | 4 |
Li2CrFeO4 (mp-770058) | 0.0979 | 1.418 | 4 |
Li4Cr3FeO8 (mp-769758) | 0.0851 | 0.502 | 4 |
Li4Cr3FeO8 (mp-769752) | 0.0802 | 0.502 | 4 |
Li4Cr3FeO8 (mp-765502) | 0.0923 | 0.520 | 4 |
Bi2Te3 (mp-568390) | 0.1926 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2154 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.1913 | 0.530 | 2 |
SrN (mp-1078609) | 0.2888 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.2754 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5914 | 0.005 | 5 |
Hg (mp-982872) | 0.3540 | 0.020 | 1 |
Sb (mp-632286) | 0.4404 | 0.059 | 1 |
Se (mp-7755) | 0.4158 | 0.181 | 1 |
Te (mp-10654) | 0.3744 | 0.047 | 1 |
Te (mp-105) | 0.3426 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Co O |
Final Energy/Atom-5.9951 eV |
Corrected Energy-111.6128 eV
-111.6128 eV = -95.9215 eV (uncorrected energy) - 10.0730 eV (MP Advanced Correction) - 5.6183 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)