Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.851 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.127 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. |
Density2.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + LiFe(CO3)2 + FeCO3 + Li2CO3 |
Band Gap1.607 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 MauguinP21/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 285.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 156.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 246.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 308.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 92.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 285.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 246.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 123.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 130.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 308.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 255.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 184.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 261.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 130.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 92.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 130.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 92.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 130.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 92.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 308.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 256.5 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 261.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 92.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 261.9 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 184.7 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 277.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 308.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 308.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 246.4 |
BN (mp-984) | <1 0 1> | <1 0 1> | 261.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 308.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 246.4 |
Al (mp-134) | <1 0 0> | <1 0 1> | 130.9 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 92.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 256.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 92.3 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 255.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 246.4 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 184.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 130.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 61.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 61.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 277.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 123.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 246.4 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 246.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 308.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 92.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 123.2 |
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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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv C O |
Final Energy/Atom-6.9809 eV |
Corrected Energy-376.6127 eV
-376.6127 eV = -335.0846 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 19.6641 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)