| Zirconium (Zr) | |
| Atomic Number | 40 |
| Atomic Weight | 91.22 |
| Room Temperature Structure | hcp (A3) |
| Experimental Lattice Constant a | 6.11 Bohr |
| Calculated Lattice Constant a | 5.65 Bohr |
| Experimental Lattice Constant c | 9.74 Bohr |
| Calculated Lattice Constant c | 10.53 Bohr |
| Experimental Bulk Modulus | 83 GPa |
| Calculated Bulk Modulus | 108 GPa |
The tight-binding parameters were fit to first-principles Augmented Plane Wave (APW) results over the following ranges:
| Structure | Minimum Range Lattice Constant (Bohr) | Maximum Range Lattice Constant (Bohr) |
| fcc (A1) | 8.10 | 8.60 |
| bcc (A2) | 6.30 | 6.80 |
| Reference | Phys. Rev. B 54, 4519-30 (1996) | |
Use of the parameters outside of these ranges may result in unphysical behavior.