Table 3 The computed values of maximum and minimum values of Young’s modulus (E), linear compressibility (β), shear modulus (G), and Poisson’s ratio (υ) for A2LiBiI6 (A=Na, K, Rb) perovskites

From: Quantum chemical investigation of A2LiBiI6 perovskites with Na, K, and Rb for photocatalytic water-splitting application

Compounds

E (GPa)

β (TPa-1)

G (GPa)

υ

Emin

Emax

βmin

βmax

Gmin

Gmax

υmin

υmax

Na2LiBiI6

7.5426

26.254

11.946

11.946

2.592

9.7732

0.11997

0.77039

K2LiBiI6

18.555

29.675

7.2937

7.2937

6.4771

10.661

0.27029

0.58039

Rb2LiBiI6

16.037

21.766

27.063

27.063

6.2499

9.028

0.16205

0.37336

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