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Abstract Unexpected chemical reactions can happen at high pressure, with the emergence of novel compounds possessing intriguing properties. Here, we theoretically investigated P–S compounds under high pressure by first-principles density functional calculations. Upon compression, several stable stoichiometries (P 3 S, P 2 S, PS, PS 2 and PS 3) are predicted to be thermodynamically stable. All the stable structures of P–S compounds exhibit different morphologies, e.g., SP 3 , SP 4 , SP 6 , PS 3 and PS 6 polyhedrons. Moreover, they are metallic due to the finite DOS at the Fermi level. And for P-rich and S-rich compositions, the majority of the occupied states come from the P-p states and S-p states, respectively, which may be related to the ratio of P/S in these compounds. The electron−phonon coupling calculations indicate that the superconducting critical temperature (T c) values of P 2 S- C 2/ m -I, P 2 S- C 2/ m -II, PS- P 2 1 / m , PS 2 - C 2/ m and PS 2 - P -3 m 1 are 2.3, 1.5, 4.3 1.7 and 1.5 K at different pressures, respectively. Highlights • Upon compression, several stable stoichiometries (P 3 S, P 2 S, PS, PS 2 and PS 3) are predicted to be thermodynamically stable. • Particularly, the predicted P–S compounds exhibit different morphologies, e.g., SP 3 , SP 4 , SP 6 , PS 3 and PS 6 polyhedrons. • For P-rich and S-rich compositions, the majority of the occupied states come from the P-p and S-p states, respectively. • The T c values of P 2 S- C 2/ m -I, P 2 S- C 2/ m -II, PS- P 2 1 / m , PS 2 - C 2/ m and PS 2 - P -3 m 1 are 2.3, 1.5, 4.3 1.7 and 1.5 K, respectively. [ABSTRACT FROM AUTHOR]