Table 1 Calculated equilibrium volume V, lattice parameters a and c, and absolute magnetic moment per Mn atom for considered magnetic spin configurations of Mn2GaC using the PBE exchange–correlation functional.

From: Impact of strain, pressure, and electron correlation on magnetism and crystal structure of Mn2GaC from first-principles

Magnetic state

Structural parameters

Local magnetic moments

V (Å3/fu)

a (Å)

c (Å)

|m| (\({\mu }_{B}\)/Mn atom)

\({\text{NM}}\)

43.90

2.892

12.13

–

\({\text{FM}}\)

44.72

2.899

12.29

1.95

\({\text{AFM}}{\left[0001\right]}_{2}^{A}\)

45.57

2.903

12.48

2.26

\({\text{AFM}}{\left[0001\right]}_{4}^{A}\)

45.07

2.898

12.39

1.99, 2.17

\({\text{AFM}}{\left[0001\right]}_{6}^{A}\)

44.96

2.900

12.34

1.92, 2.01, 2.17

\({\text{AFM}}{\left[0001\right]}_{8}^{A}\)

44.89

2.902

12.31

1.94, 1.97, 2.00, 2.16

\({\text{AFM}}{\left[0001\right]}_{2}^{X}\)

44.29

2.898

12.18

1.59

\({\text{AFM}}{\left[0001\right]}_{4}^{X}\)

44.46

2.900

12.21

1.52, 1.95

\({\text{AFM}}{\left[0001\right]}_{6}^{X}\)

44.55

2.899

12.24

1.54, 1.91, 1.97

\({\text{AFM}}{\left[0001\right]}_{8}^{X}\)

44.60

2.899

12.26

1.54, 1.94, 1.96, 1.97

\({\text{AFM}}{\left[0001\right]}_{1}\)

45.31

2.925

12.23

1.83

In-\({\text{AFM1}}\)

45.15

2.916

12.27

1.95

In-\({\text{AFM2}}\)

44.67

2.892

12.35

1.99

In-AFM4

44.68

2.890

12.35

1.83, 1.95

In-AFM5

44.77

2.869

12.58

1.88

In-AFM7

44.79

2.895

12.34

1.79, 1.88, 2.05

In-AFM8

44.63

2.900

12.24

1.63, 1.86

DLM

44.67

2.887

12.38

0.57 to 2.27

Exp.a

45.70

2.90

12.55

Not reported

Exp.b

45.56

2.90

12.51

1.7 (at 3 K and 5 T)

  1. Experimental results are included for comparison.
  2. aStructural parameters measured at room temperature26.
  3. bStructural parameters measured at 150 K27.
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