material
LiAuF6
ID:
mp-1079483
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-1.787 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. |
Density5.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.932 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
-
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%)
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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Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 2.87 | -0.00 | -0.00 |
| -0.00 | 2.87 | 0.00 |
| -0.00 | 0.00 | 3.05 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 5.31 | -0.00 | -0.00 |
| -0.00 | 5.31 | 0.00 |
| -0.00 | 0.00 | 6.50 |
Polycrystalline dielectric constant
εpoly∞
2.93
|
Polycrystalline dielectric constant
εpoly
5.70
|
Refractive Index n1.71 |
Potentially ferroelectric?Unknown |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ZnPtF6 (mp-8256) | 0.1095 | 0.000 | 3 |
| NiPtF6 (mp-558838) | 0.0944 | 0.000 | 3 |
| NiPtF6 (mp-612185) | 0.0889 | 0.000 | 3 |
| ZnPdF6 (mp-13983) | 0.1324 | 0.000 | 3 |
| LiPtF6 (mp-1095099) | 0.0646 | 0.000 | 3 |
| Cs2LiAl3F12 (mp-13634) | 0.6338 | 0.000 | 4 |
| RuF3 (mp-1080618) | 0.1891 | 0.000 | 2 |
| NiF3 (mp-614777) | 0.1719 | 0.082 | 2 |
| TmCl3 (mp-28044) | 0.1646 | 0.000 | 2 |
| PdF3 (mp-13679) | 0.1787 | 0.000 | 2 |
| RuF3 (mp-7570) | 0.1513 | 0.000 | 2 |
| TiTlWO5F (mp-690560) | 0.7225 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Au F |
Final Energy/Atom-3.5007 eV |
Corrected Energy-28.0057 eV
-28.0057 eV = -28.0057 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 165209
Submitted by
User remarks:
- Lithium hexafluoroaurate(V)
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)