ELEMENTAL BULKS
| Element | Material ID | Space Group | Crystal System | Lattice constant (Å) | Bulk Modulus (GPa) | Ecut (eV) | K-points |
|---|---|---|---|---|---|---|---|
| Li | mp-135 | Im-3m | bcc | 3.439 | 14.23 | 525.0 | 16, 16, 16 (4.7) |
| Be | mp-87 | P6₃/mmc | hcp | 2.263, 3.575 | 124.85 | 300.0 | 15 15 9 (4.6) |
| C | mp-66 | Fd-3m | fcc | 3.573 | 430.29 | 400.0 | 12, 12, 12 (3.3) |
| Na | mp-127 | Im-3m | bcc | 4.193 | 7.98 | 300.0 | 22, 22, 22 (5.2) |
| Mg | mp-153 | P6₃/mmc | hcp | 3.208, 5.135 | 35.66 | 400.0 | 15 15 8 (6.2) |
| Al | mp-134 | Fm-3m | fcc | 4.045 | 76.93 | 275.0 | 26, 26, 26 (6.4) |
| Si | mp-149 | Fm-3m | fcc | 5.473 | 87.66 | 225.0 | 20, 20, 20 (3.6) |
| K | mp-58 | Im-3m | bcc | 5.281 | 3.48 | 275.0 | 29, 29, 29 (5.4) |
| Ca | mp-45 | Fm-3m | fcc | 5.533 | 17.31 | 300.0 | 20, 20, 20 (3.6) |
| Sc | mp-67 | P6₃/mmc | hcp | 3.319, 5.178 | 53.49 | 250.0 | 9 9 5 (3.7) |
| Ti | mp-46 | P6₃/mmc | hcp | 2.935, 4.659 | 112.17 | 250.0 | 9 9 5 (3.3) |
| V | mp-146 | Im-3m | bcc | 2.998 | 181.76 | 300.0 | 15, 15, 15 (5.1) |
| Cr | mp-90 | Im-3m | bcc | 3.309 | 179.08 | 300.0 | 12, 12, 12 (3.7) |
| Mn | mp-35 | I-43m | cubic | 3.309 | 275.36 | 350.0 | 5 5 5 (3.9) |
| Fe | mp-13 | Im-3m | bcc | 2.831 | 178.45 | 325.0 | 11, 11, 11 (3.9) |
| Co | mp-54 | P6₃/mmc | hcp | 2.492, 4.02 | 211.62 | 300.0 | 11 11 6 (3.5) |
| Ni | mp-23 | Fm-3m | fcc | 3.521 | 197.37 | 400.0 | 12, 12, 12 (3.3) |
| Cu | mp-30 | Fm-3m | fcc | 3.633 | 140.07 | 375.0 | 13, 13, 13 (3.7) |
| Zn | mp-79 | P6₃/mmc | hcp | 2.625, 5.203 | 72.67 | 275.0 | 16 16 7 (5.5) |
| Ge | mp-32 | Fd-3m | fcc | 5.761 | 58.65 | 275.0 | 28, 28, 28 (4.8) |
| Rb | mp-70 | Im-3m | bcc | 5.677 | 2.86 | 225.0 | 33, 33, 33 (5.8) |
| Sr | mp-76 | Fm-3m | fcc | 6.019 | 11.61 | 225.0 | 27, 27, 27 (4.5) |
| Y | mp-112 | P6₃/mmc | hcp | 3.658, 5.664 | 40.35 | 275.0 | 11 11 6 (5.1) |
| Zr | mp-131 | P6₃/mmc | hcp | 3.239, 5.172 | 93.89 | 250.0 | 8 8 5 (3.3) |
| Nb | mp-75 | Im-3m | bcc | 3.32 | 173.68 | 200.0 | 18, 18, 18 (5.3) |
| Mo | mp-129 | Im-3m | bcc | 3.16 | 257.98 | 250.0 | 18, 18, 18 (5.7) |
| Tc | mp-113 | P6₃/mmc | hcp | 2.75, 4.404 | 297.99 | 275.0 | 10 10 5 (3.5) |
| Ru | mp-33 | P6₃/mmc | hcp | 2.72, 4.294 | 310.38 | 275.0 | 14 14 8 (4.9) |
| Rh | mp-74 | Fm-3m | fcc | 3.83 | 254.79 | 275.0 | 16, 16, 16 (4.3) |
| Pd | mp-2 | Fm-3m | fcc | 3.943 | 163.92 | 275.0 | 19, 19, 19 (4.8) |
| Ag | mp-124 | Fm-3m | fcc | 4.149 | 89.27 | 300.0 | 17, 17, 17 (4.2) |
| Cd | mp-94 | P6₃/mmc | hcp | 3.009, 5.944 | 42.96 | 275.0 | 16 16 7 (6.3) |
| Cs | mp-1 | Im-3m | bcc | 6.158 | 2.08 | 225.0 | 39, 39, 39 (6.3) |
| Ba | mp-122 | Im-3m | bcc | 5.029 | 8.89 | 225.0 | 23, 23, 23 (4.6) |
| La | mp-26 | P6₃/mmc | hcp | 3.772, 12.067 | 25.41 | 225.0 | 8 8 3 (3.9) |
| Nd | mp-123 | P6₃/mmc | hcp | 3.708, 11.915 | 33.85 | 225.0 | 9 9 3 (4.1) |
| Pm | mp-867200 | P6₃/mmc | hcp | 3.675, 11.826 | 35.5 | 175.0 | 9 9 3 (4.1) |
| Gd | mp-155 | P6₃/mmc | hcp | 3.65, 5.828 | 34.58 | 250.0 | 7 7 4 (3.1) |
| Tb | mp-18 | P6₃/mmc | hcp | 3.637, 5.658 | 39.32 | 225.0 | 13 13 8 (6.4) |
| Dy | mp-88 | P6₃/mmc | hcp | 3.624, 5.613 | 40.7 | 225.0 | 12 12 7 (5.5) |
| Ho | mp-144 | P6₃/mmc | hcp | 3.608, 5.576 | 42.11 | 225.0 | 12 12 7 (5.5) |
| Er | mp-99 | P6₃/mmc | hcp | 3.587, 5.546 | 43.82 | 225.0 | 12 12 7 (5.5) |
| Tm | mp-143 | P6₃/mmc | hcp | 3.566, 5.519 | 45.14 | 200.0 | 9 9 6 (4.4) |
| Yb | mp-162 | Fm-3m | fcc | 5.418 | 15.33 | 200.0 | 24, 24, 24 (4.5) |
| Lu | mp-145 | P6₃/mmc | hcp | 3.524, 5.47 | 47.03 | 225.0 | 10 10 6 (4.4) |
| Hf | mp-103 | P6₃/mmc | hcp | 3.199, 5.076 | 108.8 | 225.0 | 8 8 4 (3.1) |
| Ta | mp-50 | Im-3m | bcc | 3.322 | 194.02 | 200.0 | 19, 19, 19 (5.7) |
| W | mp-91 | Im-3m | bcc | 3.186 | 301.55 | 225.0 | 25, 25, 25 (7.9) |
| Re | mp-8 | P6₃/mmc | hcp | 2.777, 4.491 | 364.4 | 275.0 | 9 9 5 (3.1) |
| Os | mp-49 | P6₃/mmc | hcp | 2.757, 4.354 | 402.6 | 250.0 | 13 13 8 (4.9) |
| Ir | mp-101 | Fm-3m | fcc | 3.872 | 349.0 | 225.0 | 29, 29, 29 (7.5) |
| Pt | mp-126 | Fm-3m | fcc | 3.968 | 247.15 | 250.0 | 23, 23, 23 (5.9) |
| Au | mp-81 | Fm-3m | fcc | 4.158 | 137.47 | 275.0 | 21, 21, 21 (5) |
| Tl | mp-82 | P6₃/mmc | hcp | 3.55, 5.74 | 27.0 | 250.0 | 12 12 6 (5.4) |
| Pb | mp-20483 | Fm-3m | fcc | 5.039 | 39.81 | 250.0 | 31, 31, 31 (6.1) |
| Ac | mp-10018 | Fm-3m | fcc | 5.675 | 23.73 | 175.0 | 24, 24, 24 (4.2) |
| Th | mp-37 | Fm-3m | fcc | 5.056 | 55.89 | 250.0 | 45, 45, 45 (8.9) |
Notes:
– Most of the Material IDs correspond to the Materials Project IDs reachable at Materials Project site.
– The Perdew–Burke–Ernzerhof (PBE) for the Generalized Gradient Approximation (GGA) of the exchange-correlation functional is used (John P. Perdew, Kieron Burke, and Matthias Ernzerhof Phys. Rev. Lett. 77, 3865 (1996)).
– The lattice constants reported for the hexagonal crystals correspond to the in plane (a) and vertical (c) cell edges. They are obtained with a variable cell relaxation.
– The bulk moduli is calculated as the second derivative of the total energy with respect to the lattice constant by fitting the Birch-Murnaghan equation of state.
– The energy cutoff is converged with respect to the equilibrium volume and the bulk modulus using subsequent fits to the Birch-Murnaghan equation of states with increasing energy cutoff.
– The k-points mesh is converged with respect to the total energy of the systems. In the table, the optimal Monkhorst-Pack grid and the corresponding k-points density are reported (H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976)).