material
Cs2ReO4
ID:
mp-1096938
Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.134 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density5.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsReO4 + Cs3ReO5 + Re |
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%)
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 |
|---|---|---|---|
| Cs2RuO4 (mp-17546) | 0.1369 | 0.000 | 3 |
| Rb2RuO4 (mp-542697) | 0.2309 | 0.000 | 3 |
| K2MnO4 (mp-540761) | 0.2153 | 0.000 | 3 |
| Cs2SeO4 (mp-562442) | 0.2246 | 0.000 | 3 |
| Rb2CrO4 (mp-19643) | 0.2184 | 0.000 | 3 |
| KBaPO4 (mp-6812) | 0.3856 | 0.000 | 4 |
| RbBaPO4 (mp-17832) | 0.4109 | 0.000 | 4 |
| BaTlVO4 (mp-561195) | 0.3445 | 0.000 | 4 |
| KBaVO4 (mp-18892) | 0.4320 | 0.000 | 4 |
| RbBaMnO4 (mp-19681) | 0.4281 | 0.000 | 4 |
| NdH4S2NO8 (mp-774927) | 0.7242 | 0.000 | 5 |
| Na7Bi3P12(Pb5O24)2 (mp-686311) | 0.7206 | 0.008 | 5 |
| K2Sb2S(O2F3)2 (mp-557470) | 0.7470 | 0.000 | 5 |
| CaGdTh(PO4)3 (mp-695308) | 0.6321 | 0.013 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Re_pv O |
Final Energy/Atom-6.5941 eV |
Corrected Energy-195.6277 eV
Uncorrected energy = -184.6357 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -195.6277 eV
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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)