Final Magnetic Moment8.000 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-2.721 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeF6 + CaFeF5 + FeF3 |
Band Gap0.639 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 262.2 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 233.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 55.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 201.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 273.1 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 263.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 220.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 55.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 275.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 241.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 160.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 55.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 310.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 310.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 219.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 275.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 275.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 321.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 201.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 281.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 275.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 232.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 281.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 281.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 310.4 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 165.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 219.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 232.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 281.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 77.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 232.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 310.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 321.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 201.0 |
MoS2 (mp-1434) | <1 1 1> | <0 1 0> | 120.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 275.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 232.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 55.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 165.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 321.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 136.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 331.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 281.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 160.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 220.7 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 263.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 275.9 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 275.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 220.7 |
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 |
---|---|---|---|
CaMn2F10 (mvc-12753) | 0.2575 | 0.035 | 3 |
CaCr2F10 (mvc-11949) | 0.2200 | 0.010 | 3 |
CaTi2F10 (mvc-11781) | 0.3519 | 0.032 | 3 |
AgIrF7 (mp-662534) | 0.5367 | 0.000 | 3 |
AgAsF7 (mp-4807) | 0.5154 | 0.000 | 3 |
USb3O2F17 (mp-561241) | 0.6453 | 0.000 | 4 |
Sb4Au(Xe2F11)2 (mp-554574) | 0.7477 | 0.000 | 4 |
Sb3WC6O6F17 (mp-699606) | 0.5457 | 0.278 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv F |
Final Energy/Atom-4.8508 eV |
Corrected Energy-137.0516 eV
-137.0516 eV = -126.1196 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)