material
KNaThF6
ID:
mp-556741
DOI:
10.17188/1269510
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-3.905 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.577 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 MauguinP3 [147] |
Hall-P 3 |
Point Group3 |
Crystal Systemtrigonal |
Electronic Structure
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Band Structure and Density of States
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) | <0 0 1> | <0 0 1> | 105.8 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 284.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 317.4 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 317.4 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 203.6 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 305.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 176.3 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 176.3 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 254.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 123.8 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 35.3 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 309.6 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 152.7 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 176.3 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 246.9 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 123.8 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.3 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 246.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 88.2 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 309.6 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 309.6 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 254.5 |
| InAs (mp-20305) | <1 0 0> | <1 0 1> | 185.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 254.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 247.7 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 246.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 105.8 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 305.4 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 264.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 247.7 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 305.4 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 246.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 152.7 |
| Te2W (mp-22693) | <0 1 0> | <1 0 1> | 309.6 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 101.8 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 309.6 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 141.1 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 254.5 |
| TePb (mp-19717) | <1 0 0> | <1 0 1> | 123.8 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 176.3 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 317.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 141.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 317.4 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 246.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 105.8 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 246.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 284.9 |
| CdTe (mp-406) | <1 0 0> | <1 0 1> | 185.8 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 105.8 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv Th F |
Final Energy/Atom-5.9453 eV |
Corrected Energy-107.0146 eV
-107.0146 eV = -107.0146 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 9892
Submitted by
User remarks:
- Potassium sodium hexafluorothorate
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)