“…Using lattice sums, a rich variety of different crystalline structures was reported to be stable, including A m B n structures with triangular, square, rectangular, and rhombic lattices, with a basis comprising various structures of A and B particles. For smaller susceptibility asymmetry, stable intermediate AB 2 and A 2 B crystals besides A and B triangular crystals were found. Here, we consider pure triangular A, pure triangular B, and substitutionally disordered triangular solid (DS) phases as the candidate structures, and density functional theory is used to study the freezing transitions.…”