Final Magnetic Moment0.936 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-2.258 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 ToAl2O3 + Sn5O6 + SnO2 |
Band Gap0.060 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%)
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| 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.
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| VZnBiO5 (mvc-7845) | 0.6220 | 0.075 | 4 |
| MgVBiO5 (mvc-7825) | 0.6046 | 0.060 | 4 |
| MgCoBiO5 (mvc-7834) | 0.6172 | 0.186 | 4 |
| Li3Si2Bi3O10 (mp-757200) | 0.6416 | 0.059 | 4 |
| LiMnPO4 (mp-761562) | 0.6249 | 0.081 | 4 |
| Bi2O3 (mp-23262) | 0.6675 | 0.000 | 2 |
| AlWO3 (mvc-3784) | 0.2852 | 0.555 | 3 |
| AlMoO3 (mvc-3779) | 0.4695 | 0.452 | 3 |
| Ni3(BiO2)10 (mp-698563) | 0.5769 | 0.164 | 3 |
| Na9Fe2O7 (mp-19523) | 0.6169 | 0.015 | 3 |
| Mn2PO5 (mp-770541) | 0.5919 | 0.059 | 3 |
| Sr2AlGaW2O7 (mvc-16391) | 0.6809 | 0.508 | 5 |
| Na2BSbSO7 (mp-771026) | 0.6995 | 0.088 | 5 |
| LiMnPO4F (mp-762683) | 0.6733 | 0.019 | 5 |
| Li3CoPCO7 (mp-771592) | 0.7122 | 0.043 | 5 |
| Li3VPCO7 (mp-771601) | 0.7005 | 0.092 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Al Sn_d O |
Final Energy/Atom-6.3490 eV |
Corrected Energy-203.1127 eV
-203.1127 eV = -190.4715 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)
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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)