material
KTe3O6F
ID:
mp-554818
DOI:
10.17188/1268124
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 OrderingNon-magnetic |
Formation Energy / Atom-1.793 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. |
Density4.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.066 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
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 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] |
|---|---|---|---|
| GaN (mp-804) | <0 0 1> | <0 0 1> | 80.3 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.6 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 137.4 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 160.6 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 241.0 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 241.0 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 160.6 |
| InSb (mp-20012) | <1 1 1> | <0 0 1> | 80.3 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 160.6 |
| WS2 (mp-224) | <1 0 0> | <1 0 0> | 137.4 |
| WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 241.0 |
| NaCl (mp-22862) | <1 1 0> | <1 0 0> | 137.4 |
| MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 159.1 |
| Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 80.3 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 241.0 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 241.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.4 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 241.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 241.0 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 137.4 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 80.3 |
| NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 160.6 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 241.0 |
| C (mp-48) | <1 0 1> | <1 0 1> | 159.1 |
| SiC (mp-8062) | <1 1 1> | <0 0 1> | 241.0 |
| SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 160.6 |
| Ge (mp-32) | <1 1 1> | <0 0 1> | 241.0 |
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 |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Te O F |
Final Energy/Atom-5.1885 eV |
Corrected Energy-122.5754 eV
-122.5754 eV = -114.1479 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)