Table 1.

Key information of the title compounds

Compound	Cal. E g [eV]	Exp. E g [eV]	Electronegativity of A site (Pauling scale)	Atomic radius of A site	R 0 of A‐P bond	Maximum value of EDD field (*10‐)
MgSiP2	2.41	2.33	1.31	1.73	2.29	2.373
Li2SiP2	2.32	N/A	0.98	1.82	N/A	2.115
CdSiP2	2.13	2.2	1.69	2.18	2.34	2.092
CaSiP2	2.04	N/A	1.0	2.31	2.55	2.006
Na2SiP2	1.98	N/A	0.93	2.27	2.36	1.937
K2SiP2	1.86	N/A	0.82	2.75	2.64	1.768
Cs2SiP2	1.83	N/A	0.79	3.43	2.93	1.744
MgSiAs2	1.94	1.83	1.31	1.73	2.38	1.908
Rb2SiAs2	1.25	N/A	0.82	3.03	2.87	1.480
SrSiAs2	0.79	N/A	0.95	2.49	2.76	1.176