material
Si2WO7
ID:
mvc-4514
DOI:
10.17188/1321060
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-2.473 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.363 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 + SiO2 |
Band Gap0.647 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 MauguinC2/c [15] |
Hall-C 2yc |
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
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.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 136.9 |
| GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 115.1 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 247.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 136.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 247.6 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 194.5 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 136.9 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 115.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 194.5 |
| CdS (mp-672) | <1 0 1> | <1 0 -1> | 230.2 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 165.0 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 136.9 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 247.6 |
| BN (mp-984) | <1 0 0> | <1 0 1> | 194.5 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 230.2 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 247.6 |
| Al (mp-134) | <1 0 0> | <1 0 1> | 194.5 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 136.9 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 194.5 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 194.5 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 247.6 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 247.6 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 247.6 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 247.6 |
| TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 136.9 |
| TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 194.5 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 247.6 |
| Au (mp-81) | <1 1 1> | <1 0 0> | 247.6 |
| NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 136.9 |
| SiC (mp-11714) | <1 1 0> | <1 0 0> | 165.0 |
| WS2 (mp-224) | <1 0 0> | <1 0 -1> | 230.2 |
| NaCl (mp-22862) | <1 0 0> | <1 0 1> | 194.5 |
| NaCl (mp-22862) | <1 1 0> | <0 0 1> | 136.9 |
| WS2 (mp-224) | <0 0 1> | <1 0 0> | 247.6 |
| WS2 (mp-224) | <1 0 1> | <1 0 -1> | 230.2 |
| C (mp-48) | <1 0 0> | <1 0 -1> | 115.1 |
| C (mp-48) | <1 1 0> | <1 0 0> | 165.0 |
| ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 82.5 |
| CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 247.6 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 247.6 |
| SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 247.6 |
| SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 247.6 |
| CsI (mp-614603) | <1 0 0> | <1 0 0> | 247.6 |
| MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 247.6 |
| MgAl2O4 (mp-3536) | <1 0 0> | <1 0 1> | 194.5 |
| Ge (mp-32) | <1 1 1> | <1 0 -1> | 115.1 |
| SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 136.9 |
| Ge (mp-32) | <1 1 0> | <0 0 1> | 136.9 |
| CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 247.6 |
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 |
|---|---|---|---|
| NiP2O7 (mp-689834) | 0.5526 | 0.108 | 3 |
| Si2MoO7 (mvc-4560) | 0.4073 | 0.366 | 3 |
| Si2TeO7 (mvc-4099) | 0.2737 | 0.298 | 3 |
| MnP2O7 (mp-697805) | 0.5397 | 0.165 | 3 |
| Mn5(P3O11)2 (mp-705036) | 0.5123 | 0.065 | 3 |
| LiSb2P5O18 (mp-673090) | 0.5153 | 0.067 | 4 |
| Li2Ti(PO3)5 (mp-684066) | 0.5224 | 0.051 | 4 |
| Li2P4WO13 (mp-762217) | 0.5334 | 0.061 | 4 |
| AlP3(HO5)2 (mp-722269) | 0.5011 | 0.008 | 4 |
| LiMn5(P2O7)4 (mp-704252) | 0.5259 | 0.203 | 4 |
| Cr19O48 (mp-850874) | 0.7313 | 0.167 | 2 |
| K2Co3P4(HO4)4 (mp-746692) | 0.6167 | 0.188 | 5 |
| LiMnP3(HO5)2 (mp-780095) | 0.5262 | 0.232 | 5 |
| LiMnV(P2O7)2 (mp-766110) | 0.6189 | 0.086 | 5 |
| LiVSO4F3 (mp-769603) | 0.6185 | 0.088 | 5 |
| LiFeP3(HO5)2 (mp-781053) | 0.5414 | 0.195 | 5 |
| InBP2H5NO9 (mp-752709) | 0.6829 | 0.000 | 6 |
| FeBP2H5NO9 (mp-766957) | 0.7016 | 0.100 | 6 |
| VBP2H5NO9 (mp-25798) | 0.7002 | 0.000 | 6 |
| CsAlBP2HO9 (mp-542129) | 0.6925 | 0.000 | 6 |
| RbAlBP2HO9 (mp-542130) | 0.6980 | 0.000 | 6 |
| Ca2Al2FeSi4BHO16 (mp-540713) | 0.7176 | 0.068 | 7 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Si W_pv O |
Final Energy/Atom-7.3907 eV |
Corrected Energy-332.6961 eV
-332.6961 eV = -295.6280 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 17.4040 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)