Table 2 The computed elastic moduli, the young’s modulus E, bulk modulus B, Shear Modulus G, Poisson’s ratio (v), Pugh’s index ratio B/G, anisotropy factor A, and lattice constants Cij [GPa] at equilibrium volume.

From: Enhancing the optoelectronic and mechanical response of MgXCl3 (X = Rb, Cl) for advance energy conversion applications

Elastic parameter

MgRbCl3

MgCaCl3

C11

12.872

30.763

C12

3.5

4.4

C44

6.569

3.136

v

160.9401

693

A

1.836958

0.478005

B

11.961

2.176

E

− 3319.98

− 38,644

G

− 7.71736

− 7.71736

B/G

− 1.54988

− 5.29339

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