material
KCu7TeS5ClO24
ID:
mp-653840
DOI:
10.17188/1281249
Final Magnetic Moment2.254 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-1.614 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. |
Density3.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.077 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 MauguinP4/ncc [130] |
HallP 4ab 2n 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 197.9 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 296.8 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 296.8 |
| TiO2 (mp-390) | <1 0 0> | <0 0 1> | 296.8 |
| GaSb (mp-1156) | <1 0 0> | <0 0 1> | 197.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 296.8 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 197.9 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 296.8 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 197.9 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 296.8 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 98.9 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 197.9 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 296.8 |
| CdSe (mp-2691) | <1 0 0> | <0 0 1> | 197.9 |
| MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 197.9 |
| ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 197.9 |
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 Cu_pv Te S Cl O |
Final Energy/Atom-5.5403 eV |
Corrected Energy-944.9722 eV
-944.9722 eV = -864.2831 eV (uncorrected energy) - 80.6890 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 68186
Submitted by
User remarks:
- Potassium heptacopper tellurate(IV) pentakis(sulfate(VI)) chloride
- High pressure experimental phase
- Nabokoite
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)