Table 1 Structures of \(\hbox {CaCH}_{{5}}\)

From: Stabilizing superconductivity of ternary metal pentahydride \(\hbox {CaCH}_{{5}}\) via electronic topological transitions under high pressure from first principles evolutionary algorithm

Space group

Pressure (GPa)

Lattice parameter Å, (\(^{\circ }\))

Atomic coordinate (fractional)

Pm

50

a = 5.116 b = 3.444 c = 3.952

Ca1 (0.9308, 0.0000, 0.16790)

\(\alpha\) = 90 \(\beta\) = 99.32 \(\gamma\) =120

Ca2 (0.3545, 0.5000, 0.76834)

C1 (0.4377, 0.0000, 0.2844)

C2 (0.6398, 0.0000, 0.5946)

H1 (0.3042, 0.2543, 0.2730)

H2 (0.7690, 0.2525, 0.5909)

H3 (0.5128, 0.0000, 0.0326)

H4 (0.1348, 0.0000, 0.7145)

H5 (0.6973, 0.5000, 0.1377)

H6 (0.0394, 0.5000, 0.4112)

H7 (-0.0105, 0.5000, 0.8980)

Cmcm

450

a = 2.469 b = 8.044 c = 3.414

Ca1 (0.0000, 0.3863, 0.7500)

\(\alpha\) = 90 \(\beta\) = 90 \(\gamma\) =90

C1 (0.0000, 0.1042, 0.7500)

H1 (0.0000, 0.5947, 0.7500)

H2 (0.0000, 0.7444, 0.7500)

H3 (0.0000, 0.2040, -0.5160)

H4 (0.0000, 0.0000, 0.5000)

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