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-81, oqmd-636382
A15--beta-W = oqmd-1214951
A2--W--bcc = oqmd-1215129
A3'--alpha-La--double-hcp = oqmd-1215397
A3--Mg--hcp = mp-1008634, oqmd-1215307
A4--C--dc = oqmd-1215486
A5--beta-Sn = oqmd-1215575
A6--In--bct = oqmd-1215664
prototype | method | E_{coh} (eV) | a_{0} (Å) | b_{0} (Å) | c_{0} (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|---|---|---|---|---|---|---|---|
A3--Mg--hcp | dynamic | -3.0347 | 2.9375 | 2.9375 | 4.7917 | 90.0 | 90.0 | 120.0 |
oqmd-1216020 | dynamic | -3.0342 | 2.9372 | 2.9372 | 21.5683 | 90.0 | 90.0 | 120.0 |
A3'--alpha-La--double-hcp | dynamic | -3.0339 | 2.937 | 2.937 | 9.5871 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -3.0332 | 4.1529 | 4.1529 | 4.1529 | 90.0 | 90.0 | 90.0 |
oqmd-1215218 | box | -3.0327 | 2.9166 | 5.1208 | 4.7979 | 90.0 | 90.0 | 90.0 |
oqmd-1215218 | static | -3.0318 | 2.8695 | 5.1508 | 4.8226 | 90.0 | 90.0 | 90.0 |
A2--W--bcc | static | -3.0008 | 3.3048 | 3.3048 | 3.3048 | 90.0 | 90.0 | 90.0 |
oqmd-1214862 | dynamic | -2.9786 | 7.16 | 7.16 | 7.16 | 90.0 | 90.0 | 90.0 |
oqmd-1214862 | static | -2.9783 | 7.1672 | 7.1672 | 7.1672 | 90.0 | 90.0 | 90.0 |
oqmd-1214862 | box | -2.9768 | 7.163 | 7.163 | 7.163 | 90.0 | 90.0 | 90.0 |
oqmd-1214773 | dynamic | -2.9679 | 10.2003 | 10.2003 | 10.2003 | 90.0 | 90.0 | 90.0 |
oqmd-1038224 | static | -2.9654 | 4.7345 | 4.7345 | 2.8284 | 90.0 | 90.0 | 120.0 |
oqmd-1038224 | box | -2.9654 | 4.734 | 4.734 | 2.8284 | 90.0 | 90.0 | 120.0 |
A15--beta-W | static | -2.9387 | 5.2852 | 5.2852 | 5.2852 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -2.7889 | 5.3426 | 5.3426 | 2.7897 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | static | -2.6986 | 2.7588 | 2.7588 | 2.7588 | 90.0 | 90.0 | 90.0 |
A4--C--dc | static | -2.2975 | 6.143 | 6.143 | 6.143 | 90.0 | 90.0 | 90.0 |