Final Magnetic Moment9.006 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-1.735 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeClO + FeO + LiCl |
Band Gap1.212 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 MauguinPmm2 [25] |
HallP 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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> | <0 0 1> | 96.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 145.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 219.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 133.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 137.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 203.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 133.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 145.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 269.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 128.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 134.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 326.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 279.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 261.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 164.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 116.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 254.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 89.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 178.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 87.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 288.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 247.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 232.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 101.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 254.9 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 279.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 219.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 261.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 218.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 261.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 134.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 192.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 288.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 343.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 261.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 261.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 134.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 67.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 343.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 178.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 168.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 133.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 247.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 206.1 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.22146 |
0.23460 | 0.08205 | -0.05976 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.42054 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.42054 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.23 | 0.00 | 0.00 |
0.00 | 3.43 | 0.00 |
0.00 | 0.00 | 4.54 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.44 | 0.00 | 0.00 |
0.00 | 7.53 | 0.00 |
0.00 | 0.00 | 21.76 |
Polycrystalline dielectric constant
εpoly∞
4.07
|
Polycrystalline dielectric constant
εpoly
13.58
|
Refractive Index n2.02 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UO4 (mp-9607) | 0.6900 | 0.000 | 3 |
Cr3(OF)2 (mp-766854) | 0.6835 | 0.081 | 3 |
CuAgO2 (mp-996975) | 0.6134 | 0.000 | 3 |
Cd3AsCl3 (mp-27899) | 0.6750 | 0.000 | 3 |
Hf2SN2 (mp-1069533) | 0.5832 | 0.021 | 3 |
LiNbCuO4 (mp-774473) | 0.6757 | 0.112 | 4 |
LiMn2OF3 (mp-767309) | 0.6557 | 0.053 | 4 |
LiFe2OF3 (mp-778870) | 0.6993 | 0.044 | 4 |
LiVCuO4 (mp-775214) | 0.7005 | 0.094 | 4 |
LiFe2OF3 (mp-777695) | 0.6489 | 0.034 | 4 |
AlO2 (mp-1096799) | 0.7164 | 0.293 | 2 |
FeO2 (mp-1097003) | 0.7381 | 0.273 | 2 |
Li4V3Co3(SnO8)2 (mp-775715) | 0.7363 | 0.088 | 5 |
Li4Ti2Mn3V3O16 (mp-770623) | 0.7338 | 0.070 | 5 |
Li4Ti3Co3(WO8)2 (mp-780139) | 0.7361 | 0.064 | 5 |
Li4Ti2V3Cr3O16 (mp-773563) | 0.7342 | 0.029 | 5 |
Li4V3Co3(WO8)2 (mp-763152) | 0.7278 | 0.263 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Cl O |
Final Energy/Atom-5.2182 eV |
Corrected Energy-43.3982 eV
-43.3982 eV = -36.5277 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)
|
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)