Final Magnetic Moment4.003 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-2.078 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeF3 + F2 |
Band Gap1.660 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | -0.410 | 275.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | -0.343 | 220.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | -0.343 | 220.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | -0.114 | 250.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | -0.092 | 187.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | -0.043 | 330.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | -0.014 | 313.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | -0.013 | 62.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | -0.006 | 125.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | -0.005 | 250.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | -0.003 | 311.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | -0.001 | 250.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | -0.001 | 187.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | -0.001 | 187.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | -0.001 | 125.2 |
Si (mp-149) | <1 1 0> | <1 0 1> | -0.000 | 125.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.000 | 62.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.000 | 267.4 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.000 | 166.8 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.001 | 187.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.001 | 313.0 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 0.002 | 187.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.002 | 326.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.003 | 62.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.003 | 237.7 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.003 | 155.8 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.003 | 187.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.003 | 29.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.004 | 29.7 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.004 | 267.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.004 | 187.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.005 | 187.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.006 | 330.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.006 | 356.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.006 | 55.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.007 | 330.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.007 | 187.8 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.007 | 250.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.008 | 89.1 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 0.008 | 233.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.008 | 330.5 |
InSb (mp-20012) | <1 1 0> | <1 1 1> | 0.009 | 250.1 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.009 | 118.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.009 | 148.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.009 | 55.1 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.010 | 165.3 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 0.010 | 250.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.011 | 326.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.011 | 267.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.012 | 155.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
32 | 8 | 2 | 0 | 0 | 0 |
8 | 32 | 2 | 0 | 0 | 0 |
2 | 2 | 16 | 0 | 0 | 0 |
0 | 0 | 0 | -25 | 0 | 0 |
0 | 0 | 0 | 0 | -25 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
33.9 | -8.6 | -2.5 | 0 | 0 | 0 |
-8.6 | 33.9 | -2.5 | 0 | 0 | 0 |
-2.5 | -2.5 | 64.4 | 0 | 0 | 0 |
0 | 0 | 0 | -40.3 | 0 | 0 |
0 | 0 | 0 | 0 | -40.3 | 0 |
0 | 0 | 0 | 0 | 0 | 41.2 |
Shear Modulus GV-1 GPa |
Bulk Modulus KV11 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR10 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy-4.90 |
Poisson's Ratio-0.01 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv F |
Final Energy/Atom-4.3614 eV |
Corrected Energy-51.8217 eV
Uncorrected energy = -43.6137 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -51.8217 eV
|
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)