Final Magnetic Moment0.133 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-2.251 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.430 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. |
Density5.42 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 MauguinP63cm [185] |
HallP 6c 2 |
Point Group6mm |
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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 345.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 259.4 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 126.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 230.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 317.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 201.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 230.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 142.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 213.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 201.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 284.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 284.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 144.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 213.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 201.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 153.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 142.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 284.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 213.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 201.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 230.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 142.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 201.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 345.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 317.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 230.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 201.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 86.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 172.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 28.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 115.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 86.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 86.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 284.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 201.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 259.4 |
BN (mp-984) | <1 1 1> | <1 0 1> | 307.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 201.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 201.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 144.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 71.2 |
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 |
---|---|---|---|
AlWO3 (mvc-3784) | 0.2741 | 0.542 | 3 |
AlMoO3 (mvc-3779) | 0.4413 | 0.447 | 3 |
Na8TiO6 (mp-761219) | 0.5881 | 0.059 | 3 |
Ca3ReN4 (mp-1030245) | 0.6544 | 0.000 | 3 |
Na8TiO6 (mp-764647) | 0.6238 | 0.068 | 3 |
LiNiPO4 (mp-765391) | 0.6395 | 0.253 | 4 |
LiMnPO4 (mp-861688) | 0.6217 | 0.819 | 4 |
LiFePO4 (mp-761478) | 0.6106 | 0.057 | 4 |
MgVBiO5 (mvc-7825) | 0.5507 | 0.070 | 4 |
MgCoBiO5 (mvc-7834) | 0.5037 | 0.272 | 4 |
Bi19O30 (mp-773884) | 0.7411 | 0.050 | 2 |
Li3FePCO7 (mp-771599) | 0.6804 | 0.046 | 5 |
LiMnPO4F (mp-762683) | 0.6519 | 0.211 | 5 |
Li3MnPCO7 (mp-771525) | 0.7096 | 0.047 | 5 |
Li3ZnPCO7 (mp-772753) | 0.7103 | 0.046 | 5 |
Li3MgPCO7 (mp-772750) | 0.7252 | 0.050 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Sn_d O |
Final Energy/Atom-6.3496 eV |
Corrected Energy-203.1287 eV
-203.1287 eV = -190.4875 eV (uncorrected energy) - 12.6412 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)