Plots of the cohesive energy vs interatomic spacing, r, are shown below for a number of crystal structures. The values were computed using the iprPy E_vs_r_scan calculation method. The structures are generated based on the ideal atomic positions and b/a and c/a lattice parameter ratios for a given crystal prototype. The size of the system is then uniformly scaled, and the energy calculated without relaxing the system. To obtain these plots, values of r are evaluated every 0.02 Å up to 6 Å. Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.
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Computed lattice constants and cohesive energies are displayed for a variety of crystal structures. The values displayed here are obtained using the following process.
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Reference structure matches:
A1--Cu--fcc = mp-7163, oqmd-1215733, oqmd-9301
A15--beta-W = oqmd-1215020
A2--W--bcc = mp-11446, oqmd-17350
A3'--alpha-La--double-hcp = oqmd-1215466
A3--Mg--hcp = mp-18, oqmd-17349
A4--C--dc = oqmd-1215555
A5--beta-Sn = oqmd-1215644
prototype | method | E_{coh} (eV) | a_{0} (Å) | b_{0} (Å) | c_{0} (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|---|---|---|---|---|---|---|---|
A3--Mg--hcp | dynamic | -4.1909 | 3.625 | 3.625 | 5.658 | 90.0 | 90.0 | 120.0 |
oqmd-1215287 | box | -4.1894 | 3.5927 | 6.3343 | 5.6584 | 90.0 | 90.0 | 90.0 |
mp-11698 | dynamic | -4.1852 | 3.6291 | 3.6291 | 25.9376 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -4.1849 | 5.1623 | 5.1623 | 5.1623 | 90.0 | 90.0 | 90.0 |
mp-571249 | dynamic | -4.1836 | 3.6469 | 3.6469 | 17.6598 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | dynamic | -4.183 | 3.6405 | 3.6405 | 11.6769 | 90.0 | 90.0 | 120.0 |
A2--W--bcc | dynamic | -4.1743 | 3.9483 | 3.9483 | 3.9483 | 90.0 | 90.0 | 90.0 |
oqmd-1214931 | dynamic | -4.0976 | 8.7468 | 8.7468 | 8.7468 | 90.0 | 90.0 | 90.0 |
oqmd-1214931 | box | -4.0951 | 8.7258 | 8.7258 | 8.7258 | 90.0 | 90.0 | 90.0 |
oqmd-1214842 | dynamic | -4.0694 | 12.3037 | 12.3037 | 12.3037 | 90.0 | 90.0 | 90.0 |
A15--beta-W | dynamic | -4.0682 | 6.5458 | 6.5458 | 6.5458 | 90.0 | 90.0 | 90.0 |
oqmd-1214842 | box | -4.0495 | 12.423 | 12.423 | 12.423 | 90.0 | 90.0 | 90.0 |
oqmd-1215109 | box | -3.9467 | 5.6334 | 12.1219 | 3.7565 | 90.0 | 90.0 | 90.0 |
oqmd-1214753 | box | -3.9445 | 5.6422 | 12.1167 | 3.7518 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -3.8044 | 6.1398 | 6.1398 | 3.2915 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | static | -3.5296 | 3.3585 | 3.3585 | 3.3585 | 90.0 | 90.0 | 90.0 |
A4--C--dc | static | -2.8263 | 7.319 | 7.319 | 7.319 | 90.0 | 90.0 | 90.0 |