Chemical Pressure Gallery of Results
Over the course of our work, we have assembled a body of knowledge concerning the Chemical Pressure (CP) schemes of various intermetallic systems. Below, these results are summarized to provide an overview to the broader community.
CaCu5-type and related structures
 |
 |
 |
 |
| Hirshfeld-inspired contact volumes Isotropic core averaging Ca CPmax= -1302 GPa |
Hirshfeld-inspired contact volumes Isotropic core averaging Ca CPnet= -21 GPa |
Hirshfeld-inspired contact volumes Isotropic core averaging Ca CPmax= -1253 GPa |
Hirshfeld-inspired contact volumes Isotropic core averaging Ca CPnet= -389 GPa |
 |
 |
 |
|
| Hirshfeld-inspired contact volumes Isotropic core averaging Ca CPmax= -902 GPa |
Voronoi cells No core unwarping Sr CPnet= -275 GPa |
Voronoi cells No core unwarping Sr CPnet= -8 GPa |
Superstructures
 |
 |
| Hirshfeld-inspired contact volumes Isotropic core averaging Deletion of kagome layer greatly relieves negative Ca-based CP |
Hirshfeld-inspired contact volumes Isotropic core averaging Ca1 CPmax= -1158 GPa Ca2 CPmax= -390 GPa Ca3 CPmax= -630 GPa |
 |
 |
| Contact volumes 85% of metallic radius Isotropic core averaging Shift from hexagonal lattice to pentagons induces curvature and quasicrystal approximant character |
Contact volumes 85% of metallic radius Isotropic core averaging Ca CPmax= -454 GPa in CaCd6 Ca CPmax= -559 GPa in CaCd5 |
