Final Magnetic Moment0.003 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-2.023 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.658 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. |
Density5.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn5O6 + SnO2 + Al2O3 |
Band Gap0.000 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 316.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 132.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 173.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 128.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 275.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 163.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 148.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 299.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 163.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 357.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 222.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 132.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 122.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 171.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 234.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 193.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 171.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 214.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 222.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 336.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 299.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 204.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 220.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 244.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 316.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 51.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 71.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 264.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 275.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 275.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 285.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 299.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 214.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 193.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 163.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 183.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 71.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 316.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 132.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 132.6 |
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 |
---|---|---|---|
AlWO3 (mvc-16001) | 0.1351 | 0.741 | 3 |
MnAlO3 (mvc-15992) | 0.2841 | 0.271 | 3 |
YBiO3 (mvc-15941) | 0.2902 | 0.155 | 3 |
AlSbO3 (mvc-14411) | 0.1429 | 0.802 | 3 |
AlMoO3 (mvc-14006) | 0.2740 | 0.564 | 3 |
LiFeOF2 (mp-853231) | 0.5080 | 0.061 | 4 |
Be3N2 (mp-6977) | 0.3755 | 0.029 | 2 |
Zn3N2 (mp-754553) | 0.3804 | 0.010 | 2 |
Al2O3 (mp-755483) | 0.7376 | 0.091 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Sn_d O |
Final Energy/Atom-6.1213 eV |
Corrected Energy-65.4267 eV
-65.4267 eV = -61.2130 eV (uncorrected energy) - 4.2137 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)