Figure 2.

Estimated Li${}_2$B${}_{12}$H${}_{12}$ phase diagram expressed as a function of pressure (P) and temperature (T). Results were obtained from classical molecular dynamics simulations performed with the LBH force field reported in work³⁸. The coexistence line separating the stability region of the $\alpha$ and $\beta$ phases, represented with a solid red line, was determined through a polynomial fit to the theoretical phase-transition data (solid red dots and error bars) and corresponds to the analytical expression $T_{\alpha \leftrightarrow \beta }(P)=468.98+103.96·P+13.97·P^2$, where the temperature and pressure are respectively expressed in units of K and GPa. Error bars represent statistical uncertainties estimated with time-average techniques (“Methods”).