material
K2U(SO6)2
ID:
mp-867931
DOI:
10.17188/1312287
Final Magnetic Moment0.155 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.014 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.312 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK4US3O14 + USO6 + O2 |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 185.9 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 194.1 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 204.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 257.5 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 185.9 |
| InAs (mp-20305) | <1 0 0> | <1 1 0> | 194.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 185.9 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 102.4 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 102.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 185.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.5 |
| CdTe (mp-406) | <1 1 0> | <1 0 1> | 185.9 |
| Al (mp-134) | <1 1 0> | <1 0 1> | 185.9 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 257.5 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 257.5 |
| TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 194.1 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 257.5 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 164.9 |
| C (mp-66) | <1 1 0> | <0 0 1> | 257.5 |
| C (mp-66) | <1 0 0> | <0 1 0> | 102.4 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 257.5 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 185.9 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 257.5 |
| TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 257.5 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 185.9 |
| InSb (mp-20012) | <1 1 0> | <1 0 1> | 185.9 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 185.9 |
| MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 185.9 |
| PbSe (mp-2201) | <1 0 0> | <1 1 0> | 194.1 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 257.5 |
| CdSe (mp-2691) | <1 0 0> | <1 1 0> | 194.1 |
| C (mp-48) | <1 0 0> | <0 0 1> | 171.7 |
| C (mp-48) | <1 0 1> | <0 0 1> | 257.5 |
| ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 257.5 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 185.9 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 85.8 |
| CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 102.4 |
| GaSb (mp-1156) | <1 0 0> | <1 1 0> | 194.1 |
| MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 185.9 |
| Cu (mp-30) | <1 1 0> | <0 1 0> | 204.9 |
| Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 204.9 |
| ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 194.1 |
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 |
|---|---|---|---|
| USO6 (mp-17637) | 0.5657 | 0.000 | 3 |
| UMoO6 (mp-18958) | 0.5600 | 0.001 | 3 |
| USeO6 (mp-562338) | 0.5570 | 0.000 | 3 |
| MnB2F8 (mp-556883) | 0.6131 | 0.000 | 3 |
| Zr(SO4)2 (mp-4325) | 0.6023 | 0.000 | 3 |
| K4US3O14 (mp-653182) | 0.5478 | 0.000 | 4 |
| UTl2Cr2O10 (mp-641100) | 0.5693 | 0.035 | 4 |
| UTl2(MoO5)2 (mp-641097) | 0.5843 | 0.000 | 4 |
| Rb2U2Mo3O16 (mp-687091) | 0.6381 | 0.003 | 4 |
| U2Tl2Mo3O16 (mp-641191) | 0.6168 | 0.001 | 4 |
| K2UP2(H2O5)2 (mp-722535) | 0.6082 | 0.377 | 5 |
| K2USO7F2 (mp-863004) | 0.5414 | 0.185 | 5 |
| RbUSO6F (mp-560102) | 0.5399 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv U S O |
Final Energy/Atom-6.2142 eV |
Corrected Energy-459.5678 eV
Uncorrected energy = -422.5678 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -459.5678 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 14019
Submitted by
User remarks:
- Potassium phyllo-diaquadioxobis(sulfato)uranate
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)