Final Magnetic Moment4.023 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-2.014 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.415 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. |
Density4.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Al2O3 + O2 |
Band Gap1.073 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 |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 260.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 86.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 260.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 260.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 245.3 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 150.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 86.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 260.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 245.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 86.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 245.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 245.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 245.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 245.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 122.7 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 122.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 86.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 122.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 150.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 86.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 260.2 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 260.2 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 260.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 173.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 122.7 |
Si (mp-149) | <1 1 1> | <1 0 0> | 260.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 173.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 245.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 86.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 86.7 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 260.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al2Ni2O7 (mvc-3780) | 0.0054 | 0.277 | 3 |
Mn2Al2O7 (mvc-13994) | 0.0728 | 0.288 | 3 |
Tl2Pb2O7 (mp-755108) | 0.0712 | 0.072 | 3 |
Lu2Pt2O7 (mp-753414) | 0.0735 | 0.000 | 3 |
Dy2Nb2O7 (mp-754120) | 0.0728 | 0.092 | 3 |
Mn2Hg2SF6 (mp-600275) | 0.7118 | 0.465 | 4 |
Zn2Hg2OF6 (mp-17972) | 0.7043 | 0.000 | 4 |
Mn2Hg2SF6 (mp-556900) | 0.6972 | 0.465 | 4 |
Ca2Ta2O6F (mp-14560) | 0.4008 | 0.076 | 4 |
GdTi2CdO6F (mp-695048) | 0.6674 | 0.142 | 5 |
YTi2CdO6F (mp-686765) | 0.6818 | 0.142 | 5 |
YbTi2CdO6F (mp-677010) | 0.6777 | 0.121 | 5 |
NdTi2CdO6F (mp-677732) | 0.6907 | 0.159 | 5 |
EuTi2CdO6F (mp-684730) | 0.6971 | 0.359 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Al Fe_pv O |
Final Energy/Atom-6.4397 eV |
Corrected Energy-162.4369 eV
-162.4369 eV = -141.6729 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 9.8321 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)