BaSiF6 5588 201510 12.9 (12.9) K2AlF5 9486 81864 12.9 (12.9) CaAlF5 8836 69563 13.0 (13.0)
SrAlF5 16557 411509 13.0 (13.0) YF3 2416 26595 13.1 (13.1) LaF3 905 23972 13.1 (13.1)
NaCaAlF6 17944 80542 13.2 (13.2) Rb2SiF6 10492 38547 13.3 (13.3) AlF3 468 38305 13.3 (13.3)
K2SiF6 3042 38546 13.4 (13.4) LiYF4 3700 96727 13.4 (13.4) Cs2SiF6 4047 38548 13.4 (13.4)
Na2LiBe2F7 12240 9430 13.5 (13.6) LiCaAlF6 6134 150333 13.6 (13.6) SrBeF4 9726 404396 13.7 (13.7)
SiF4 1818 48147 14.0 (14.4) LiF 1138 53839 14.6 (14.6) BeF2 15951 41492 14.6 (14.8)
CF4 1167 65786 16.0 (16.1)
Table 3 List of the indirect (direct) bandgaps sorted for increasing gap, in eV, of the calculated 2450 structures. The chemical formulas, the Materials Project and ICSD Ids
are also included.
19
