material
K8V2(S2O9)3
ID:
mp-704408
DOI:
10.17188/1285718
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-2.316 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.988 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 [4] |
HallP 2yb |
Point Group2 |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 194.8 |
| Ni (mp-23) | <1 0 0> | <0 1 0> | 196.4 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 194.8 |
| CdSe (mp-2691) | <1 0 0> | <0 0 1> | 194.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.8 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 196.4 |
| MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 196.4 |
| GaSb (mp-1156) | <1 0 0> | <0 0 1> | 194.8 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: K_sv V_pv S O |
Final Energy/Atom-6.0177 eV |
Corrected Energy-1134.9140 eV
Uncorrected energy = -1035.0460 eV
Composition-based energy adjustment (-0.503 eV/atom x 24.0 atoms) = -12.0720 eV
Composition-based energy adjustment (-0.687 eV/atom x 108.0 atoms) = -74.1960 eV
Composition-based energy adjustment (-1.700 eV/atom x 8.0 atoms) = -13.6000 eV
Corrected energy = -1134.9140 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 281485
Submitted by
User remarks:
- Octapotassium mue-oxo-di-mue-sulfato(VI)- bis(oxobis(sulfato(VI))vanadate)
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)