Fig. 4: ΔH as a function of pressure. | npj Computational Materials

Fig. 4: ΔH as a function of pressure.

From: Dilute carbon in H3S under pressure

Fig. 4

Formation enthalpies are calculated via the following reaction: \({{{\rm{C}}}}+x({{{{\rm{H}}}}}_{3}{{{\rm{S}}}})+\left(\frac{y-3x}{2}\right){{{{\rm{H}}}}}_{2}\to {{{{\rm{CS}}}}}_{x}{{{{\rm{H}}}}}_{y}\) in meV/atom using the diamond phase of carbon73, C2/c phase of H274 and \(Im\bar{3}m\) phase of H3S16 as a reference. The open (closed) circles correspond to structures that were found to be dynamically unstable (stable). For a plot of the full enthalpy range see Supplementary Fig. 26.

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