Table 2 Stable superhard structures discovered using the XtalOpt evolutionary algorithm that have been predicted before. Either the well-known names, or those used in the first paper reporting the structure, are provided, along with the SACADA ID and topology. The Vickers hardness (GPa) as calculated via the Teter model using the ML shear modulus, \(H_{{\mathrm{v,Teter}}}^{{\mathrm{ML}}}\), or computed in other studies, \(H_{\mathrm{v}}^{{\mathrm{others}}}\), as well as the density, ρ, in g/cm3 of the optimized structures is also given
From: Predicting superhard materials via a machine learning informed evolutionary structure search
Names | SACADA ID (Topology) | \(H_{{\mathrm{v,Teter}}}^{{\mathrm{ML}}}\) | \(H_{\mathrm{v}}^{{\mathrm{others}}}\) | ρ |
|---|---|---|---|---|
Diamond | 1 (dia) | 75.6 | 89.5b, 87.3b, 95.4b, 97.5b, 89.7c | 3.50 |
bc8 | 20 (gsi) | 74.4 | 88.6b | 3.56 |
Chiral-framework | 29 (unj) | 47.1 | 81.5b, 90.8b, 81.3c | 3.21 |
Lonsdaleite | 37 (lon) | 79.3 | 89.1b, 89.1c, 97.3d | 3.49 |
bct-C4 | 60 (crb) | 65.6 | 84.4b, 82.0b, 92.9b, 84.0c | 3.31 |
Y-carbon | 81 (cag) | 62.8 | 3.31 | |
T12 | 107 (cdp) | 68.2 | 85.1b | 3.35 |
4H-diamond | 111 (cfc) | 78.3 | 98.1d | 3.50 |
Bikitaite carbon | 124 (bik) | 48.4 | 3.23 | |
Z-carbon | 141 (sie) | 71.8 | 85.1b, 84.4b, 95.1b | 3.40 |
6B | 179 (NSI) | 48.8 | 3.25 | |
C2/m-16 | 186 (43T85) | 68.6 | 84.9b | 3.35 |
12R-diamond | 209 (SiC12) | 77.0 | 3.50 | |
oc16 | 210 (3,43T72) | 52.3 | 42.9d | 3.27 |
W-carbon | 218 (cnw) | 70.4 | 85.3b, 83.1b, 93.8b | 3.35 |
M-carbon | 224 (cbn) | 68.0 | 85.0b, 82.7b, 93.5b, 84.3c | 3.34 |
F-carbon | 225 (44T35) | 70.4 | 84.7b | 3.33 |
P21/m | 245 (45T27) | 70.8 | 85.4b | 3.36 |
12D | 256 (46T15) | 72.1 | 3.40 | |
oP20 | 260 (46T16) | 75.4 | 91.4d | 3.42 |
Z-carbon-3 | 262 (46T7) | 72.1 | 92.6d | 3.40 |
mS32 | 291 (48T16) | 72.6 | 90.8d | 3.41 |
Z-carbon-2 | 293 (48T5) | 75.6 | 92.4d | 3.42 |
mP16 | 294 (48T15) | 75.8 | 91.0d | 3.41 |
16D | 336 (416T3) | 75.9 | 3.41 | |
16B | 337 (416T2) | 72.7 | 3.42 | |
G6 | 358 (46T28) | 66.8 | 3.33 | |
G21 | 365 (45T49) | 69.3 | 3.33 | |
G120 | 420 (44T85) | 68.7 | 3.36 | |
G153 | 447 (cfe) | 77.8 | 3.50 | |
G158 | 451 (mbc-4,4-Imma) | 47.1 | 3.26 | |
G178 | 470 (48T44) | 78.3 | 3.48 | |
G225 | 511 (48T49) | 72.6 | 3.41 | |
3,4,4T154a | not published | 48.0 | 3.19 | |
8-layered SiC polytypea | not published | 77.0 | 3.50 | |
Deem hyp. Zeolite | 8047698 | 54.5 | 3.30 |
