Unveiling the Robust Struct-Electromagnetic Characteristics of CdAB₂ Chalcopyrite (A = Cr, Mn, Fe; B = P, As): A Comprehensive Ab-Initio Study

Table 3

Calculated heat of formation (ΔH) in eV and bond length in Å for CdAB₂ (M = Cr, Mn, Fe; B = P, As) compounds using generalized gradient approximation (GGA).

Compounds	NM			FM			AFM
	ΔH (eV)	Bond length (Å)		ΔH (eV)	Bond length (Å)		ΔH (Å)	Bond length (Å)
		Cd-Y	M-Y		Cd-Y	M-Y		Cd-Y	M-Y
CdGeP2	−29.74	2.65	2.65	−29.56	2.68	2.68	−30.71	2.66	2.66
CdCrP2	−30.3	2.34	2.24	−30.5	2.14	2.04	−29.6	2.12	2.02
CdMnP2	−25.9	2.33	2.23	−25.7	2.13	2.03	−30.8	2.11	2.01
CdFeP2	−37.9	2.48	2.48	−37.7	2.28	2.28	−25.4	2.24	2.24
CdGeAs2	−43.87	2.53	2.53	−44.34	2.52	2.52	−48.76	2.52	2.52
CdCrAs2	−45.1	2.28	218	−45.3	2.28	218	−49.6	2.24	2.12
CdMnAs2	−17.6	2.46	2.36	−17.4	2.11	2.06	−45.5	2.18	2.04
CdFeAs2	−51.8	2.37	2.47	−51.6	2.13	2.27	−17.6	2.11	2.25