material
Cs2KTlF6
ID:
mp-989526
DOI:
10.17188/1316825
Final Magnetic Moment-0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-2.756 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. |
Density4.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.821 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Band Structure
Density of States
sign indicates spin ↑ ↓
Vibrational Properties
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 129.4 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 258.9 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 258.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 129.4 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 158.5 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 91.5 |
| CdTe (mp-406) | <1 1 0> | <1 1 0> | 129.4 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 91.5 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 258.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 274.6 |
| Mg (mp-153) | <1 1 0> | <1 1 0> | 258.9 |
| GaP (mp-2490) | <1 1 1> | <1 1 1> | 158.5 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 183.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 274.6 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 183.1 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 274.6 |
| InSb (mp-20012) | <1 1 0> | <1 1 0> | 129.4 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 129.4 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 274.6 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 274.6 |
| TiO2 (mp-390) | <1 0 0> | <1 0 0> | 183.1 |
| TiO2 (mp-390) | <1 1 0> | <1 1 0> | 258.9 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 183.1 |
| GaP (mp-2490) | <1 1 0> | <1 1 0> | 129.4 |
| InSb (mp-20012) | <1 0 0> | <1 0 0> | 91.5 |
| Cu (mp-30) | <1 1 1> | <1 1 1> | 158.5 |
| NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 258.9 |
| Si (mp-149) | <1 1 0> | <1 1 0> | 129.4 |
| Si (mp-149) | <1 1 1> | <1 1 1> | 158.5 |
| CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 129.4 |
| ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 258.9 |
| CsI (mp-614603) | <1 1 0> | <1 1 0> | 258.9 |
| SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 129.4 |
| CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 158.5 |
| Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 158.5 |
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 |
|---|---|---|---|
| Eu3WO6 (mp-770564) | 0.0275 | 0.078 | 3 |
| K3WF6 (mp-555403) | 0.0494 | 0.000 | 3 |
| K3MoF6 (mp-553896) | 0.0779 | 0.000 | 3 |
| K3MoF6 (mp-642159) | 0.0837 | 0.000 | 3 |
| Rb3CeF6 (mp-1078913) | 0.0003 | 0.004 | 3 |
| Mg6Bi2PN (mp-989522) | 0.0056 | 0.000 | 4 |
| Rb2NaVF6 (mp-637470) | 0.0077 | 0.000 | 4 |
| Rb2NaVF6 (mp-560671) | 0.0058 | 0.000 | 4 |
| K2NaCuF6 (mp-13797) | 0.0041 | 0.000 | 4 |
| Ba2YbReO6 (mp-13935) | 0.0024 | 0.000 | 4 |
| Ca3Sb2 (mp-1013546) | 0.4546 | 0.379 | 2 |
| Ba3Sb2 (mp-1013582) | 0.4546 | 0.415 | 2 |
| Ca3Bi2 (mp-1013735) | 0.4546 | 0.366 | 2 |
| Sr3Sb2 (mp-1013583) | 0.4546 | 0.379 | 2 |
| Ni4N (mp-20839) | 0.4546 | 2.017 | 2 |
| K2NaNb(OF2)2 (mp-684816) | 0.2898 | 0.087 | 5 |
| BaLiPrTeO6 (mp-41219) | 0.2795 | 0.021 | 5 |
| BaSrLaBiO6 (mp-40802) | 0.1945 | 0.289 | 5 |
| BaLiLaTeO6 (mp-40189) | 0.2658 | 0.006 | 5 |
| Ba20Y10Cu(Ru3O20)3 (mp-686442) | 0.2176 | 0.003 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv K_sv Tl_d F |
Final Energy/Atom-4.1274 eV |
Corrected Energy-41.2745 eV
-41.2745 eV = -41.2745 eV (uncorrected energy)
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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)