Table 2. The parent-structure formulae from the ICSD compounds identified by analogy that led to the lowest energy structures after DFT relaxation are shown along with the energies above the convex hull (Eanalogyhull), and the corresponding energies predicted after global structure search (Eglobalhull). The estimated bandgaps from SSEs (ESSEg) used at the beginning of the workflow, bandgaps (E_g), electron affinities (EA) and ionisation potentials (IP) calculated using a hybrid exchange-correlation functional at the end of the screening workflow, and effective masses for carrier electrons and holes from GGA calculations ( and ) are also displayed.

Compound	Parent	E analogy hull (meV per atom)	E global hull (meV per atom)	E SSE g (eV)	E g (eV)	EA (eV)	IP (eV)
Sn5S4Cl2	Hg5 (O2Cl)2	96.5	61.8	2.0	0.91	3.30	4.21	0.50	0.40
Sn4SF6	Hg4OF6	51.8	46.7	2.0	3.36	2.45–2.94 a	5.81–6.30 a	0.86	2.01
Cd5S4Cl2	Hg5 (O2Cl)2	83.5	50.2	1.9	2.75	3.33	6.08	0.18	2.58
Cd4SF6	Cd4F6O	18.2	18.0	1.9	2.15	4.33	6.48	0.25	2.00

^aWhen only polar surfaces could be found, a dipole correction term was added to the calculation of the surface dipole, which yields upper and lower bounds to the EA and IP values (see Computational methods section).