The lattice constants, axial ratio (c/a), spin orbital magnetic moments (M) and total energy (E) of pure γ-Fe and Fe–Cr alloys in AFM and NM states.

Sys.	Mag.	Lattice parameters (Å)	c/a	M (μB)				E (eV)
				s	p	d	Total
Pure	AFM	a = 3.420, c = 3.685	1.077	−0.000	−0.000	0.000	0.000	−260.334
	Others	a = 3.48a	1.09e 1.07i 1.07l	0.04g	0.05g	1.41g	1.51g	−254.120f
		a = 3.50a					1.30a
		a = 3.56b (exp.)					0.75b
		a = 3.47, c = 3.75d					1.8e
		a = 3.45e					0.64f
		a = 3.38f					1.50g
		a = 3.56g					0.70h (exp.)
		a = 3.42i					1.6i
							1.30k
	NM	a = c = 3.446	1.000				—	−258.553
	Others	a = 3.45a	1.00i				0.000a	−254.120f
		a = 3.46a					0.000a
		a = 3.382c					—f
		a = 3.472c					—i
		a = 3.474c					0.000k
		a = 3.645b (exp.)					0.000m
		a = 3.44d
		a = 3.38f
		a = 3.45i
		a = 3.552j
S1	AFM	a = 3.430, c = 3.670	1.070	0.007	0.043	−0.577	−0.527	−261.634
	NM	a = 3.451, c = 3.450	1.000				—	−259.759
S2	AFM	a = 3.431, c = 3.670	1.070	−0.007	−0.045	0.554	0.501	−261.647
	NM	a = c = 3.451	1.000				—	−259.764

^a Ref. 35 (obtained by PAW and FLAPW methods).

^b Ref. 40 (using the values of the atomic volume at 4 K and RT).

^c Ref. 5 (using both LDA and GGA functionals).

^d Ref. 41 (first-principles total-energy calculations combined with measured epitaxial film lattice constants and measured elastic constants).

^e Ref. 44 (by ab initio electronic structure calculations).

^f Ref. 15 (under LAPW methods).

^g Ref. 45 (employed the DVM in the framework of LDT).

^h Ref. 51 (the comparative experiment of two samples of Cu–Fe alloy).

ⁱ Ref. 52 (used the PAW method as implemented in the VASP framework).

^j Ref. 53 (using the full-potential LAPW method implemented in the ELK code).

^k Ref. 13 (used the FLAPW method employing the WIEN95 code).

^l Ref. 12 (adopted PBE functional in the frame of VASP code).

^m Ref. 49 (using a new fixed spin-moment method).