Final Magnetic Moment8.994 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-1.871 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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 ToLiCoO2 + LiFeO2 |
Band Gap0.774 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 MauguinP2/m [10] |
Hall-P 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 35.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 140.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 175.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 157.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 223.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 135.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 120.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 151.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 174.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 149.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 256.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 196.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 286.9 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 175.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 45.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 166.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 174.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 286.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 320.7 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 140.1 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 121.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 174.6 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 157.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 223.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 135.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 227.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 105.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 99.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 211.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 140.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 175.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 262.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 157.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 99.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 175.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 248.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 204.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 199.2 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 70.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 274.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 274.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 223.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 135.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 223.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 140.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 140.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 199.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 152.4 |
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 |
---|---|---|---|
NaGdS2 (mp-664889) | 0.0870 | 0.000 | 3 |
NaHoS2 (mp-5694) | 0.0884 | 0.000 | 3 |
YbTlS2 (mp-16472) | 0.0833 | 0.149 | 3 |
LiNiO2 (mp-554862) | 0.0855 | 0.012 | 3 |
NaGdS2 (mp-8260) | 0.0877 | 0.000 | 3 |
Li2TiCrO4 (mp-773295) | 0.0574 | 0.079 | 4 |
Li4CrFe3O8 (mp-769996) | 0.0753 | 1.512 | 4 |
Li2TiCrO4 (mp-769990) | 0.0761 | 0.082 | 4 |
Li2CrFeO4 (mp-769983) | 0.0724 | 1.298 | 4 |
Li2CrCoO4 (mp-765784) | 0.0771 | 0.066 | 4 |
Bi2Te3 (mp-568390) | 0.2268 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2015 | 0.530 | 2 |
VO (mp-714885) | 0.2255 | 0.018 | 2 |
In2Se3 (mp-20830) | 0.2127 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2313 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6866 | 0.139 | 5 |
Hg (mp-982872) | 0.2535 | 0.020 | 1 |
Se (mp-7755) | 0.3061 | 0.181 | 1 |
Te (mp-10654) | 0.3033 | 0.047 | 1 |
Te (mp-105) | 0.2761 | 0.047 | 1 |
P (mp-53) | 0.3345 | 0.144 | 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-5.8422 eV |
Corrected Energy-53.3797 eV
Uncorrected energy = -46.7377 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-2.256 eV/atom x 1.0 atoms) = -2.2560 eV
Composition-based energy adjustment (-1.638 eV/atom x 1.0 atoms) = -1.6380 eV
Corrected energy = -53.3797 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)