material
K2Zr7Cl18
ID:
mp-27585
DOI:
10.17188/1201799
Final Magnetic Moment1.999 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-2.097 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrCl3 + ZrCl2 + KCl |
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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
X-Ray Diffraction
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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] |
|---|---|---|---|
| GaN (mp-804) | <0 0 1> | <0 0 1> | 81.3 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 162.5 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 162.5 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 243.8 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 243.8 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 243.8 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 243.8 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 243.8 |
| NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 162.5 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 162.5 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 243.8 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 243.8 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 162.5 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 162.5 |
| SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 162.5 |
| Ge (mp-32) | <1 1 1> | <0 0 1> | 243.8 |
| Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 81.3 |
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 Zr_sv Cl |
Final Energy/Atom-5.2314 eV |
Corrected Energy-152.2999 eV
Uncorrected energy = -141.2479 eV
Composition-based energy adjustment (-0.614 eV/atom x 18.0 atoms) = -11.0520 eV
Corrected energy = -152.2999 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 15278
Submitted by
User remarks:
- Dipotassium heptazirconium 18-chloride
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)