Table 1.
The upper rows give the IRs for the lowest six bands in Fig. 2(a) at the maximal high-symmetry points in SG 123. The IRs are given in ascending energy order. The notation Zm(n) denotes the IR m at the Z point with degeneracy n. The lower rows give the elementary band representations, labeled as ρ@q. Here, ρ indicates the IR supported by the orbital(s), while q stands for the Wyckoff site, where the orbital(s) is (are) located. See https://www.cryst.ehu.es/cgi-bin/cryst/programs/bandrep.pl [21–23] for all eBRs and IRs.The gray IRs indicate that those energy bands are at least 1.0 eV above EF.
| A | Γ | M | Z | R | X | |
|---|---|---|---|---|---|---|
| DFT bands | A3 −(1) | GM1+(1) | M1+(1) | Z4+(1) | R4+(1) | X1+(1) |
| A1+(1) | GM4+(1) | M4+(1) | Z5+(2) | R1+(1) | X4+(1) | |
| A5+(2) | GM5+(2) | M5+(2) | R2+(1) | X2+(1) | ||
| Z1+(1) | R3+(1) | X3+(1) | ||||
| A4 +(1) | GM2+(1) | Z2+(1) | R1+(1) | X1+(1) | ||
| A2+(1) | GM1+(1) | M5 −(2) | Z1+(1) | R2 −(1) | X4 −(1) | |
| EBRs | ||||||
| A1g@1a | A1+ | GM1+ | M1+ | Z1+ | R1+ | X1+ |
| B1g@1a | A2+ | GM2+ | M2+ | Z2+ | R1+ | X1+ |
| B2g@1a | A4+ | GM4+ | M4+ | Z4+ | R2+ | X2+ |
| Eg@1a | A5+ | GM5+ | M5+ | Z5+ | R3+ | X3+ |
| R4+ | X4+ | |||||
| A1g@1d | A2 − | GM1+ | M4+ | Z3 − | R3+ | X4 − |
| B2g@1d | A3 − | GM4+ | M1+ | Z2 − | R4+ | X3 − |
| A1g@1b | A3 − | GM1+ | M1+ | Z3 − | R2 − | X1+ |