Final Magnetic Moment5.000 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-2.769 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeF3 |
Band Gap3.161 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TePb (mp-19717) | <1 0 0> | <1 0 0> | 219.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 190.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 219.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 219.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 109.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 155.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 190.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 219.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 155.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 155.4 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 190.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 109.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 219.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 109.9 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 190.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 109.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 109.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 190.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 155.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 155.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 219.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 109.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 155.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 109.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 109.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 219.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 109.9 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.22 | 0.00 | 0.00 |
0.00 | 2.22 | -0.00 |
0.00 | -0.00 | 2.22 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.15 | 0.00 | 0.00 |
0.00 | 6.15 | -0.00 |
0.00 | -0.00 | 6.15 |
Polycrystalline dielectric constant
εpoly∞
2.22
|
Polycrystalline dielectric constant
εpoly
6.15
|
Refractive Index n1.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgRhF6 (mp-9927) | 0.4271 | 0.000 | 3 |
CdPbF6 (mp-37216) | 0.4168 | 0.000 | 3 |
CoSnF6 (mp-561501) | 0.4217 | 0.000 | 3 |
MnPtF6 (mp-557668) | 0.4349 | 0.000 | 3 |
MnSnF6 (mp-558761) | 0.4377 | 0.000 | 3 |
Cs2LiAl3F12 (mp-13634) | 0.6665 | 0.000 | 4 |
CrF3 (mp-560338) | 0.4522 | 0.000 | 2 |
CoF3 (mp-561038) | 0.4458 | 0.052 | 2 |
ReO3 (mp-9761) | 0.4478 | 0.107 | 2 |
PdF3 (mp-14112) | 0.4284 | 0.026 | 2 |
InF3 (mp-6949) | 0.4509 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv F |
Final Energy/Atom-5.2681 eV |
Corrected Energy-95.2214 eV
-95.2214 eV = -84.2894 eV (uncorrected energy) - 10.9320 eV (MP Advanced 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)