Table 1 DFT calculations of the structural, magnetic, and electronic properties for the 25 identified 2D layered ABCh3 compounds

Stacking	Composition	a (Å)	b (Å)	c (Å)	α (°)	β (°)	γ (°)	Magnetism	Band gap (eV)
Rhombohedral (ABC stacking)	CdPS₃	7.46	7.46	7.46	49.5	49.5	49.5	NM	1.76
	SnPS₃	7.50	7.50	7.50	52.3	52.3	52.3	NM	0.88
	CdPSe₃	7.77	7.77	7.77	50.0	50.0	50.0	NM	1.13
	MgPSe₃	7.71	7.71	7.71	49.0	49.0	49.0	NM	2.01
	FePSe₃	7.45	7.45	7.45	49.3	49.3	49.3	AFM	0.28
	MnPSe₃	7.60	7.60	7.60	49.3	49.3	49.3	AFM	0.87
	BiSiTe₃	8.40	8.40	8.40	51.7	51.7	51.7	NM	0.68
	InGeTe₃	8.30	8.30	8.30	51.4	51.4	51.4	NM	0.38
	ScSiTe₃	8.22	8.22	8.22	50.6	50.6	50.6	NM	0.55
	CrGeTe₃	7.89	7.89	7.89	51.7	51.7	51.7	FM	0.33
	CrSiTe₃	7.90	7.90	7.90	51.0	51.0	51.0	FM	0.47
Hexagonal (AA stacking)	AlSiTe₃	6.88	6.88	7.17	90	90	120	NM	1.09
Hexagonal (AA stacking)	InSiTe₃	7.13	7.13	7.20	90	90	120	NM	0.42
Monoclinic (AA* stacking)	CdPS₃	6.25	10.81	6.93	90	107.7	90	NM	1.93
	MgPS₃	6.07	10.52	6.86	90	107.1	90	NM	2.75
	SnPS₃	6.39	12.11	6.95	90	108.6	90	NM	1.49
	ZnPS₃	5.97	10.34	6.78	90	107.1	90	NM	2.01
	PdPS₃	5.97	10.35	6.65	90	107.5	90	NM	0.00
	CoPS₃	5.75	9.95	6.40	90	107.6	90	AFM	0.06
	FePS₃	5.86	10.33	6.69	90	107.4	90	AFM	0.39
	MnPS₃	6.02	10.42	6.75	90	107.1	90	AFM	1.24
	NiPS₃	5.79	10.03	6.58	90	106.8	90	AFM	0.55
	VPS₃	5.83	10.10	6.66	90	106.9	90	AFM	0.86
	CrPSe₃	6.35	10.90	6.69	90	108.5	90	FM	0.00
	NiPSe₃	6.12	10.63	6.78	90	106.2	90	AFM	0.35

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