Table 1 Structural parameters.

From: Quantum lattice dynamics and their importance in ternary superhydride clathrates

a/Å

x

dH-Si/Å

p/GPa

\(\tilde{x}\)

\({\tilde{d}}_{{{{{{{{\rm{H-Si}}}}}}}}}\)/Å

\(\tilde{p}/{{{{{{{\rm{GPa}}}}}}}}\)

6.541

0.1434

1.625

10

0.1459

1.653

12.2

6.323

0.1471

1.611

20

0.1498

1.640

22.6

6.242

0.1483

1.603

25

0.1510

1.633

27.9

6.171

0.1494

1.597

30

0.1521

1.626

33.1

  1. Lattice constant a, Wyckoff parameter x, H-Si distance dH-Si, and pressure p after the relaxation with respect to the DFT total energy and after the constant-volume relaxation within SSCHA (\(\tilde{x},\tilde{d}\), and \(\tilde{p}\)).
Back to article page