material
Al2(WO4)3
ID:
mp-542093
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-2.490 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density4.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 + Al2O3 |
Band Gap4.595 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 257.6 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 119.0 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 257.6 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 237.9 |
| KCl (mp-23193) | <1 1 0> | <0 1 0> | 119.0 |
| KCl (mp-23193) | <1 1 1> | <0 1 1> | 146.7 |
| Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 240.2 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 85.9 |
| TePb (mp-19717) | <1 1 0> | <0 1 0> | 119.0 |
| TePb (mp-19717) | <1 1 1> | <0 1 1> | 146.7 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 85.9 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 85.9 |
| CdTe (mp-406) | <1 1 0> | <0 1 0> | 119.0 |
| SiC (mp-7631) | <1 1 0> | <0 1 0> | 237.9 |
| LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 257.6 |
| LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 257.6 |
| Mg (mp-153) | <1 0 1> | <1 1 -1> | 169.1 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 171.7 |
| MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 85.9 |
| MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 257.6 |
| MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 119.0 |
| LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 257.6 |
| LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 257.6 |
| CdTe (mp-406) | <1 1 1> | <0 1 1> | 146.7 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 85.9 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 257.6 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 171.7 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 85.9 |
| InSb (mp-20012) | <1 1 0> | <0 1 0> | 119.0 |
| InSb (mp-20012) | <1 1 1> | <0 1 1> | 146.7 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 257.6 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 85.9 |
| YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 119.0 |
| YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 146.7 |
| YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 146.7 |
| SiC (mp-8062) | <1 1 0> | <1 0 -1> | 240.2 |
| Cu (mp-30) | <1 0 0> | <1 1 -1> | 169.1 |
| Ge (mp-32) | <1 0 0> | <0 0 1> | 171.7 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cr2(MoO4)3 (mp-647862) | 0.0876 | 0.116 | 3 |
| Ga2(WO4)3 (mp-772686) | 0.0940 | 0.093 | 3 |
| Al2(WO4)3 (mp-566398) | 0.0227 | 0.057 | 3 |
| Al2(WO4)3 (mp-19516) | 0.0352 | 0.056 | 3 |
| Al2(MoO4)3 (mp-19521) | 0.0407 | 0.000 | 3 |
| Mn7Co(PO4)12 (mp-762148) | 0.4337 | 0.079 | 4 |
| Mn7V(PO4)12 (mp-773374) | 0.4417 | 0.059 | 4 |
| Mn7Cr(PO4)12 (mp-778074) | 0.4520 | 0.080 | 4 |
| Mn7Sb(PO4)12 (mp-776832) | 0.4638 | 0.057 | 4 |
| TiMn7(PO4)12 (mp-778073) | 0.4289 | 0.065 | 4 |
| Cr5O12 (mp-773920) | 0.2925 | 0.000 | 2 |
| Mo4O11 (mp-622101) | 0.5965 | 0.017 | 2 |
| Nb2O5 (mp-776896) | 0.6244 | 0.059 | 2 |
| Mo4O11 (mp-565865) | 0.7156 | 0.025 | 2 |
| V5O12 (mp-778252) | 0.4330 | 0.024 | 2 |
| VCrP2(O4F)2 (mp-765139) | 0.6594 | 0.041 | 5 |
| Na2Sc4Zn2(MoO4)9 (mp-694985) | 0.6121 | 0.002 | 5 |
| VFeP2(O4F)2 (mp-778349) | 0.6724 | 0.036 | 5 |
| KTi3Si2P6O25 (mp-541317) | 0.6712 | 0.005 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Al W_pv O |
Final Energy/Atom-7.4464 eV |
Corrected Energy-592.2772 eV
-592.2772 eV = -506.3553 eV (uncorrected energy) - 52.2120 eV (MP Advanced Correction) - 33.7099 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 56827
Submitted by
User remarks:
- Dialuminium tris(tungstate)
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)