Material:

FeCo4N

ID:

MMD-426

Explore database:

Compounds with the same formula: FeCo4N (10 entries found)
Compounds with the same elements: Fe-Co-N (272 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

FeCo4N

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

12

Structure search

AGA search

Lattice parameters:

a (Å)

3.7370

b (Å)

3.7030

c (Å)

18.0653

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

249.989

Density (g/cm3)

8.119

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

16.8 meV/atom

Formation energy above hull

61.1 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: FeCo4N

10 entries found

Compounds with the same elements: Fe-Co-N

272 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

33.84 μB/cell

Averaged magnetic moment

1.41 μB/atom

Magnetic polarization, Js = μ0Ms

1.58 T (= 1257.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.35 MJ/m3 (= 0.54 meV/cell)

Magnetic anisotropy constant, Kb-c

0.32 MJ/m3 (= 0.49 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.03 MJ/m3 (= -0.05 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.42

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.000000 0.000000 0.000000 0.06 . .
2 N 2a 0.000000 0.500000 0.500000 0.06 . .
3 N 2a 0.000000 0.000000 0.791890 0.09 . .
4 N 2a 0.000000 0.500000 0.291890 0.09 . .
5 Co 2a 0.000000 0.000000 0.102940 1.36 . .
6 Co 2a 0.000000 0.500000 0.602940 1.36 . .
7 Co 2b 0.500000 0.000000 0.793270 1.30 . .
8 Co 2b 0.500000 0.500000 0.293270 1.30 . .
9 Co 2a 0.000000 0.000000 0.895590 1.33 . .
10 Co 2a 0.000000 0.500000 0.395590 1.33 . .
11 Co 2b 0.500000 0.000000 0.189080 1.78 . .
12 Co 2b 0.500000 0.500000 0.689080 1.78 . .
13 Co 2a 0.000000 0.000000 0.496950 1.17 . .
14 Co 2a 0.000000 0.500000 0.996950 1.17 . .
15 Co 2a 0.000000 0.000000 0.293930 1.26 . .
16 Co 2a 0.000000 0.500000 0.793930 1.26 . .
17 Co 2a 0.000000 0.000000 0.689320 1.37 . .
18 Co 2a 0.000000 0.500000 0.189320 1.37 . .
19 Co 2b 0.500000 0.000000 0.601820 1.77 . .
20 Co 2b 0.500000 0.500000 0.101820 1.77 . .
21 Fe 2b 0.500000 0.000000 0.396520 2.75 . .
22 Fe 2b 0.500000 0.500000 0.896520 2.75 . .
23 Fe 2b 0.500000 0.000000 0.999450 2.01 . .
24 Fe 2b 0.500000 0.500000 0.499450 2.01 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 N 2a 2 N 2a 9.22 .
1 N 2a 3 N 2a 3.76 .
1 N 2a 4 N 2a 5.59 .
1 N 2a 5 Co 2a 1.86 .
1 N 2a 6 Co 2a 7.41 .
1 N 2a 7 Co 2b 4.18 .
1 N 2a 8 Co 2b 5.92 .
1 N 2a 9 Co 2a 1.89 .
1 N 2a 10 Co 2a 7.38 .
1 N 2a 11 Co 2b 3.89 .
1 N 2a 12 Co 2b 6.20 .
1 N 2a 13 Co 2a 8.98 .
1 N 2a 14 Co 2a 1.85 .
1 N 2a 15 Co 2a 5.31 .
1 N 2a 16 Co 2a 4.16 .
1 N 2a 17 Co 2a 5.61 .
1 N 2a 18 Co 2a 3.89 .
1 N 2a 19 Co 2b 7.43 .
1 N 2a 20 Co 2b 3.21 .
1 N 2a 21 Fe 2b 7.40 .
1 N 2a 22 Fe 2b 3.23 .
1 N 2a 23 Fe 2b 1.87 .
1 N 2a 24 Fe 2b 9.40 .
2 N 2a 3 N 2a 5.59 .
2 N 2a 4 N 2a 3.76 .
2 N 2a 5 Co 2a 7.41 .
2 N 2a 6 Co 2a 1.86 .
2 N 2a 7 Co 2b 5.92 .
2 N 2a 8 Co 2b 4.18 .
2 N 2a 9 Co 2a 7.38 .
2 N 2a 10 Co 2a 1.89 .
2 N 2a 11 Co 2b 6.20 .
2 N 2a 12 Co 2b 3.89 .
2 N 2a 13 Co 2a 1.85 .
2 N 2a 14 Co 2a 8.98 .
2 N 2a 15 Co 2a 4.16 .
2 N 2a 16 Co 2a 5.31 .
2 N 2a 17 Co 2a 3.89 .
2 N 2a 18 Co 2a 5.61 .
2 N 2a 19 Co 2b 3.21 .
2 N 2a 20 Co 2b 7.43 .
2 N 2a 21 Fe 2b 3.23 .
2 N 2a 22 Fe 2b 7.40 .
2 N 2a 23 Fe 2b 9.40 .
2 N 2a 24 Fe 2b 1.87 .
3 N 2a 4 N 2a 9.22 .
3 N 2a 5 Co 2a 5.62 .
3 N 2a 6 Co 2a 3.88 .
3 N 2a 7 Co 2b 1.87 .
3 N 2a 8 Co 2b 9.38 .
3 N 2a 9 Co 2a 1.87 .
3 N 2a 10 Co 2a 7.39 .
3 N 2a 11 Co 2b 7.41 .
3 N 2a 12 Co 2b 3.22 .
3 N 2a 13 Co 2a 5.33 .
3 N 2a 14 Co 2a 4.14 .
3 N 2a 15 Co 2a 9.00 .
3 N 2a 16 Co 2a 1.85 .
3 N 2a 17 Co 2a 1.85 .
3 N 2a 18 Co 2a 7.41 .
3 N 2a 19 Co 2b 3.91 .
3 N 2a 20 Co 2b 6.19 .
3 N 2a 21 Fe 2b 7.38 .
3 N 2a 22 Fe 2b 3.24 .
3 N 2a 23 Fe 2b 4.19 .
3 N 2a 24 Fe 2b 5.90 .
4 N 2a 5 Co 2a 3.88 .
4 N 2a 6 Co 2a 5.62 .
4 N 2a 7 Co 2b 9.38 .
4 N 2a 8 Co 2b 1.87 .
4 N 2a 9 Co 2a 7.39 .
4 N 2a 10 Co 2a 1.87 .
4 N 2a 11 Co 2b 3.22 .
4 N 2a 12 Co 2b 7.41 .
4 N 2a 13 Co 2a 4.14 .
4 N 2a 14 Co 2a 5.33 .
4 N 2a 15 Co 2a 1.85 .
4 N 2a 16 Co 2a 9.00 .
4 N 2a 17 Co 2a 7.41 .
4 N 2a 18 Co 2a 1.85 .
4 N 2a 19 Co 2b 6.19 .
4 N 2a 20 Co 2b 3.91 .
4 N 2a 21 Fe 2b 3.24 .
4 N 2a 22 Fe 2b 7.38 .
4 N 2a 23 Fe 2b 5.90 .
4 N 2a 24 Fe 2b 4.19 .
5 Co 2a 6 Co 2a 9.22 .
5 Co 2a 7 Co 2b 5.90 .
5 Co 2a 8 Co 2b 4.33 .
5 Co 2a 9 Co 2a 3.75 .
5 Co 2a 10 Co 2a 5.60 .
5 Co 2a 11 Co 2b 2.43 .
5 Co 2a 12 Co 2b 7.93 .
5 Co 2a 13 Co 2a 7.12 .
5 Co 2a 14 Co 2a 2.66 .
5 Co 2a 15 Co 2a 3.45 .
5 Co 2a 16 Co 2a 5.88 .
5 Co 2a 17 Co 2a 7.47 .
5 Co 2a 18 Co 2a 2.42 .
5 Co 2a 19 Co 2b 9.20 .
5 Co 2a 20 Co 2b 2.63 .
5 Co 2a 21 Fe 2b 5.62 .
5 Co 2a 22 Fe 2b 4.56 .
5 Co 2a 23 Fe 2b 2.64 .
5 Co 2a 24 Fe 2b 7.63 .
6 Co 2a 7 Co 2b 4.33 .
6 Co 2a 8 Co 2b 5.90 .
6 Co 2a 9 Co 2a 5.60 .
6 Co 2a 10 Co 2a 3.75 .
6 Co 2a 11 Co 2b 7.93 .
6 Co 2a 12 Co 2b 2.43 .
6 Co 2a 13 Co 2a 2.66 .
6 Co 2a 14 Co 2a 7.12 .
6 Co 2a 15 Co 2a 5.88 .
6 Co 2a 16 Co 2a 3.45 .
6 Co 2a 17 Co 2a 2.42 .
6 Co 2a 18 Co 2a 7.47 .
6 Co 2a 19 Co 2b 2.63 .
6 Co 2a 20 Co 2b 9.20 .
6 Co 2a 21 Fe 2b 4.56 .
6 Co 2a 22 Fe 2b 5.62 .
6 Co 2a 23 Fe 2b 7.63 .
6 Co 2a 24 Fe 2b 2.64 .
7 Co 2b 8 Co 2b 9.22 .
7 Co 2b 9 Co 2a 2.63 .
7 Co 2b 10 Co 2a 7.65 .
7 Co 2b 11 Co 2b 7.15 .
7 Co 2b 12 Co 2b 2.64 .
7 Co 2b 13 Co 2a 5.67 .
7 Co 2b 14 Co 2a 4.52 .
7 Co 2b 15 Co 2a 9.21 .
7 Co 2b 16 Co 2a 2.63 .
7 Co 2b 17 Co 2a 2.65 .
7 Co 2b 18 Co 2a 7.62 .
7 Co 2b 19 Co 2b 3.46 .
7 Co 2b 20 Co 2b 5.87 .
7 Co 2b 21 Fe 2b 7.17 .
7 Co 2b 22 Fe 2b 2.63 .
7 Co 2b 23 Fe 2b 3.72 .
7 Co 2b 24 Fe 2b 5.62 .
8 Co 2b 9 Co 2a 7.65 .
8 Co 2b 10 Co 2a 2.63 .
8 Co 2b 11 Co 2b 2.64 .
8 Co 2b 12 Co 2b 7.15 .
8 Co 2b 13 Co 2a 4.52 .
8 Co 2b 14 Co 2a 5.67 .
8 Co 2b 15 Co 2a 2.63 .
8 Co 2b 16 Co 2a 9.21 .
8 Co 2b 17 Co 2a 7.62 .
8 Co 2b 18 Co 2a 2.65 .
8 Co 2b 19 Co 2b 5.87 .
8 Co 2b 20 Co 2b 3.46 .
8 Co 2b 21 Fe 2b 2.63 .
8 Co 2b 22 Fe 2b 7.17 .
8 Co 2b 23 Fe 2b 5.62 .
8 Co 2b 24 Fe 2b 3.72 .
9 Co 2a 10 Co 2a 9.22 .
9 Co 2a 11 Co 2b 5.62 .
9 Co 2a 12 Co 2b 4.56 .
9 Co 2a 13 Co 2a 7.20 .
9 Co 2a 14 Co 2a 2.60 .
9 Co 2a 15 Co 2a 7.20 .
9 Co 2a 16 Co 2a 2.61 .
9 Co 2a 17 Co 2a 3.73 .
9 Co 2a 18 Co 2a 5.62 .
9 Co 2a 19 Co 2b 5.63 .
9 Co 2a 20 Co 2b 4.56 .
9 Co 2a 21 Fe 2b 9.21 .
9 Co 2a 22 Fe 2b 2.63 .
9 Co 2a 23 Fe 2b 2.65 .
9 Co 2a 24 Fe 2b 7.62 .
10 Co 2a 11 Co 2b 4.56 .
10 Co 2a 12 Co 2b 5.62 .
10 Co 2a 13 Co 2a 2.60 .
10 Co 2a 14 Co 2a 7.20 .
10 Co 2a 15 Co 2a 2.61 .
10 Co 2a 16 Co 2a 7.20 .
10 Co 2a 17 Co 2a 5.62 .
10 Co 2a 18 Co 2a 3.73 .
10 Co 2a 19 Co 2b 4.56 .
10 Co 2a 20 Co 2b 5.63 .
10 Co 2a 21 Fe 2b 2.63 .
10 Co 2a 22 Fe 2b 9.21 .
10 Co 2a 23 Fe 2b 7.62 .
10 Co 2a 24 Fe 2b 2.65 .
11 Co 2b 12 Co 2b 9.22 .
11 Co 2b 13 Co 2a 5.87 .
11 Co 2b 14 Co 2a 4.36 .
11 Co 2b 15 Co 2a 2.66 .
11 Co 2b 16 Co 2a 7.61 .
11 Co 2b 17 Co 2a 9.22 .
11 Co 2b 18 Co 2a 2.63 .
11 Co 2b 19 Co 2b 7.46 .
11 Co 2b 20 Co 2b 2.43 .
11 Co 2b 21 Fe 2b 3.75 .
11 Co 2b 22 Fe 2b 5.60 .
11 Co 2b 23 Fe 2b 3.43 .
11 Co 2b 24 Fe 2b 5.90 .
12 Co 2b 13 Co 2a 4.36 .
12 Co 2b 14 Co 2a 5.87 .
12 Co 2b 15 Co 2a 7.61 .
12 Co 2b 16 Co 2a 2.66 .
12 Co 2b 17 Co 2a 2.63 .
12 Co 2b 18 Co 2a 9.22 .
12 Co 2b 19 Co 2b 2.43 .
12 Co 2b 20 Co 2b 7.46 .
12 Co 2b 21 Fe 2b 5.60 .
12 Co 2b 22 Fe 2b 3.75 .
12 Co 2b 23 Fe 2b 5.90 .
12 Co 2b 24 Fe 2b 3.43 .
13 Co 2a 14 Co 2a 9.22 .
13 Co 2a 15 Co 2a 3.67 .
13 Co 2a 16 Co 2a 5.68 .
13 Co 2a 17 Co 2a 3.48 .
13 Co 2a 18 Co 2a 5.86 .
13 Co 2a 19 Co 2b 2.66 .
13 Co 2a 20 Co 2b 7.61 .
13 Co 2a 21 Fe 2b 2.60 .
13 Co 2a 22 Fe 2b 7.68 .
13 Co 2a 23 Fe 2b 9.18 .
13 Co 2a 24 Fe 2b 2.63 .
14 Co 2a 15 Co 2a 5.68 .
14 Co 2a 16 Co 2a 3.67 .
14 Co 2a 17 Co 2a 5.86 .
14 Co 2a 18 Co 2a 3.48 .
14 Co 2a 19 Co 2b 7.61 .
14 Co 2a 20 Co 2b 2.66 .
14 Co 2a 21 Fe 2b 7.68 .
14 Co 2a 22 Fe 2b 2.60 .
14 Co 2a 23 Fe 2b 2.63 .
14 Co 2a 24 Fe 2b 9.18 .
15 Co 2a 16 Co 2a 9.22 .
15 Co 2a 17 Co 2a 7.14 .
15 Co 2a 18 Co 2a 2.65 .
15 Co 2a 19 Co 2b 5.87 .
15 Co 2a 20 Co 2b 4.35 .
15 Co 2a 21 Fe 2b 2.63 .
15 Co 2a 22 Fe 2b 7.65 .
15 Co 2a 23 Fe 2b 5.64 .
15 Co 2a 24 Fe 2b 4.55 .
16 Co 2a 17 Co 2a 2.65 .
16 Co 2a 18 Co 2a 7.14 .
16 Co 2a 19 Co 2b 4.35 .
16 Co 2a 20 Co 2b 5.87 .
16 Co 2a 21 Fe 2b 7.65 .
16 Co 2a 22 Fe 2b 2.63 .
16 Co 2a 23 Fe 2b 4.55 .
16 Co 2a 24 Fe 2b 5.64 .
17 Co 2a 18 Co 2a 9.22 .
17 Co 2a 19 Co 2b 2.45 .
17 Co 2a 20 Co 2b 7.90 .
17 Co 2a 21 Fe 2b 5.61 .
17 Co 2a 22 Fe 2b 4.57 .
17 Co 2a 23 Fe 2b 5.91 .
17 Co 2a 24 Fe 2b 4.32 .
18 Co 2a 19 Co 2b 7.90 .
18 Co 2a 20 Co 2b 2.45 .
18 Co 2a 21 Fe 2b 4.57 .
18 Co 2a 22 Fe 2b 5.61 .
18 Co 2a 23 Fe 2b 4.32 .
18 Co 2a 24 Fe 2b 5.91 .
19 Co 2b 20 Co 2b 9.22 .
19 Co 2b 21 Fe 2b 3.71 .
19 Co 2b 22 Fe 2b 5.64 .
19 Co 2b 23 Fe 2b 7.18 .
19 Co 2b 24 Fe 2b 2.62 .
20 Co 2b 21 Fe 2b 5.64 .
20 Co 2b 22 Fe 2b 3.71 .
20 Co 2b 23 Fe 2b 2.62 .
20 Co 2b 24 Fe 2b 7.18 .
21 Fe 2b 22 Fe 2b 9.22 .
21 Fe 2b 23 Fe 2b 7.17 .
21 Fe 2b 24 Fe 2b 2.62 .
22 Fe 2b 23 Fe 2b 2.62 .
22 Fe 2b 24 Fe 2b 7.17 .
23 Fe 2b 24 Fe 2b 9.22 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (16, 16, 4) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

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