Table 2 Elastic constants (Cij), bulk modulus (B), Shear modulus (G), Young modulus (E), Pugh ratio (B/G), Poisson ratio (υ)

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

Elastic moduli

Na2LiBiI6

K2LiBiI6

Rb2LiBiI6

C11

40.93

59.91

24.35

C12

21.38

38.59

6.29

C44

2.59

6.47

6.24

Born’s Stability

Stable

Stable

Stable

B

27.90

45.70

12.31

G

4.56

7.68

7.24

E

12.99

21.82

18.17

B/G

6.10

5.94

1.70

υ

0.47

0.47

0.41

C'

9.77

10.66

9.02

A

0.265

0.607

0.691

Cp

18.79

32.12

0.05

  1. Anisotropic factor (A), and for A2LiBiI6 (A = Na, K, Rb).
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