Computed optimized structural properties of TlLF3 (L = Cd, Ca) from the energy vs. volume results fixed by the Birch–Murnaghan technique.
| Compounds | a 0 (lattice constant in Å) | B (bulk modulus in GPa) | B′ (derivative of bulk modulus in GPa) | V 0 (ground state volume in a.u.3) | E 0 (ground state energy in Ry) |
|---|---|---|---|---|---|
| TlCdF3 | 4.33 | 79.64 | 3.41 | 548.13 | −52333.15 |
| TlCaF3 | 4.37 | 63.74 | 3.48 | 563.83 | −42509.21 |