Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.291 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density3.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlF3 + SnF2 |
Band Gap3.796 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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 186.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 207.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 251.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 163.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 219.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 169.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 122.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 314.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 281.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 163.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 129.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 322.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 345.6 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 163.0 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 325.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 345.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 94.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 345.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 203.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 281.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 112.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 207.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 251.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 258.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 125.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 345.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 94.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 345.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 244.4 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 122.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 325.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 248.0 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 208.5 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 122.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 122.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 248.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 94.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 363.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 56.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 363.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 244.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 258.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 169.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 94.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 233.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 129.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 163.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 233.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 337.9 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 251.4 |
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 |
---|---|---|---|
AlCrF5 (mvc-15887) | 0.3598 | 0.010 | 3 |
AlWF5 (mvc-15885) | 0.1698 | 0.364 | 3 |
MnAlF5 (mvc-14725) | 0.3709 | 0.009 | 3 |
TiAlF5 (mvc-13886) | 0.3754 | 0.139 | 3 |
AlFeF5 (mvc-16231) | 0.3893 | 0.010 | 3 |
Mn2Fe(CN)6 (mp-567650) | 0.5258 | 0.183 | 4 |
Cd2Fe(CN)6 (mp-570514) | 0.5305 | 0.145 | 4 |
FePb2(CN)6 (mp-21239) | 0.5727 | 0.127 | 4 |
Cd2Os(CN)6 (mp-568932) | 0.5230 | 0.075 | 4 |
Cd2Ru(CN)6 (mp-568373) | 0.5220 | 0.099 | 4 |
KN3 (mp-636056) | 0.5625 | 1.037 | 2 |
Yb15C19 (mp-15371) | 0.7256 | 0.405 | 2 |
Rb2NaCo(CN)6 (mp-6896) | 0.6545 | 0.065 | 5 |
Rb2NaFe(CN)6 (mp-505286) | 0.6580 | 0.119 | 5 |
Cs2NaCo(CN)6 (mp-669384) | 0.6186 | 0.017 | 5 |
Cs2NaFe(CN)6 (mp-541977) | 0.6306 | 0.087 | 5 |
Cs2NaMn(CN)6 (mp-20915) | 0.6738 | 0.110 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Sn_d F |
Final Energy/Atom-5.4131 eV |
Corrected Energy-37.8916 eV
-37.8916 eV = -37.8916 eV (uncorrected energy)
|
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)