. 2021 Dec 14;9(4):2103648. doi: 10.1002/advs.202103648

Table 1.

Twelve selected HOIDPs with relevant properties, where c and p represent calculated and predicted results, respectively, and $p - E_{g}^{P B E 1}$ and $E_{g}^{P B E 2}$ represent the predicted results from the PBE band gap models of 4456 and 425 HOIDPs, respectively

Formula	T _f	O _f	c − ΔH	c − Θ_D	$c - E_{g}^{P B E}$ / $E_{g}^{H S E}$	c − κ_L	Direct/Indirect	p − ΔH	p − Θ_D	$p - E_{g}^{P B E 1}$ / $E_{g}^{P B E 2}$ / $E_{g}^{H S E}$
(CH₃NH₃)₂AgAlBr₆	1.02	0.54	‐0.42	544.9	1.57 / 2.94	5.49	Direct	‐0.41	525.3	0.67 / 1.73 / 2.99
(CH₃NH₃)₂AgGaBr₆	1.00	0.56	‐0.37	518.3	0.93 / 1.97	5.04	indirect	‐0.36	511.0	0.86 / 1.60 / 2.48
(CH₃NH₃)₂AgInBr₆	0.97	0.61	‐0.38	496.9	0.51 / 1.70	4.39	Direct	‐0.36	502.5	0.43 / 0.73 / 2.12
(HC(NH₂)₂)₂AgGaBr₆	1.11	0.56	‐0.45	521.4	2.35 / 3.84	4.63	Direct	‐0.40	525.6	0.65 / 2.59 / 2.94
(C₂NH₆)₂AgTiBr₆	1.02	0.56	‐0.49	572.9	0.00 /2.49	5.73	Indirect	‐0.43	554.9	0.93 / 1.82 / 2.52
(C₂NH₆)₂AgAlBr₆	1.03	0.54	‐0.47	577.4	1.85 / 3.29	5.74	Indirect	‐0.39	555.3	1.61 / 1.78 / 2.97
(C₂NH₆)₂AgInBr₆	0.99	0.61	‐0.44	535.5	1.13 / 2.48	5.16	Indirect	‐0.31	515.0	1.24 / 1.60 / 2.47
(C₂OH₅)₂AgAlBr₆	1.04	0.54	‐0.99	545.1	1.86 / 3.20	5.37	Indirect	‐0.70	523.7	1.42 / 1.68 / 2.93
(C₂NH₆)₂TiTiBr₆	1.13	0.41	‐0.75	628.6	0.00 / 1.67	6.96	Indirect	‐0.62	591.2	0.93 / 1.80 / 2.01
(C₂NH₆)₂TiMnBr₆	1.12	0.43	‐0.35	618.4	0.00 / 2.62	6.53	Indirect	‐0.31	586.6	0.93 / 1.78 / 2.40
(C₂NH₆)₂TiZnBr₆	1.10	0.45	‐0.48	581.2	0.00 / 1.70	5.77	Indirect	‐0.41	571.6	0.85 / 1.59 / 1.94
(C₂NH₆)₂TiGeBr₆	1.15	0.39	‐0.45	578.9	0.00 / 1.02	5.59	Indirect	‐0.27	560.8	0.82 / 1.57 / 1.87