Material:

FeCo4N

ID:

MMD-34

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)

3.7171

b (Å)

3.7088

c (Å)

18.2014

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

250.929

Density (g/cm3)

8.089

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

13.7 meV/atom

Formation energy above hull

58.0 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

1.57 T (= 1249.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.09 MJ/m3 (= 1.71 meV/cell)

Magnetic anisotropy constant, Kb-c

0.92 MJ/m3 (= 1.45 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.17 MJ/m3 (= -0.26 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.74

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 0.09 . .
2 N 2a 0.000000 0.500000 0.500000 0.09 . .
3 N 2a 0.000000 0.000000 0.792140 0.09 . .
4 N 2a 0.000000 0.500000 0.292140 0.09 . .
5 Co 2a 0.000000 0.000000 0.100780 1.22 . .
6 Co 2a 0.000000 0.500000 0.600780 1.22 . .
7 Co 2b 0.500000 0.000000 0.795670 1.28 . .
8 Co 2b 0.500000 0.500000 0.295670 1.28 . .
9 Co 2a 0.000000 0.000000 0.895770 1.37 . .
10 Co 2a 0.000000 0.500000 0.395770 1.37 . .
11 Co 2b 0.500000 0.000000 0.996350 1.25 . .
12 Co 2b 0.500000 0.500000 0.496350 1.25 . .
13 Co 2b 0.500000 0.000000 0.190250 1.72 . .
14 Co 2b 0.500000 0.500000 0.690250 1.72 . .
15 Co 2a 0.000000 0.000000 0.496700 1.24 . .
16 Co 2a 0.000000 0.500000 0.996700 1.24 . .
17 Co 2a 0.000000 0.000000 0.293460 1.26 . .
18 Co 2a 0.000000 0.500000 0.793460 1.26 . .
19 Co 2a 0.000000 0.000000 0.691100 1.23 . .
20 Co 2a 0.000000 0.500000 0.191100 1.23 . .
21 Fe 2b 0.500000 0.000000 0.395610 3.06 . .
22 Fe 2b 0.500000 0.500000 0.895610 3.06 . .
23 Fe 2b 0.500000 0.000000 0.602790 2.84 . .
24 Fe 2b 0.500000 0.500000 0.102790 2.84 . .
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 9.29 .
1 N 2a 3 N 2a 3.78 .
1 N 2a 4 N 2a 5.63 .
1 N 2a 5 Co 2a 1.83 .
1 N 2a 6 Co 2a 7.50 .
1 N 2a 7 Co 2b 4.16 .
1 N 2a 8 Co 2b 5.99 .
1 N 2a 9 Co 2a 1.90 .
1 N 2a 10 Co 2a 7.44 .
1 N 2a 11 Co 2b 1.86 .
1 N 2a 12 Co 2b 9.41 .
1 N 2a 13 Co 2b 3.93 .
1 N 2a 14 Co 2b 6.22 .
1 N 2a 15 Co 2a 9.04 .
1 N 2a 16 Co 2a 1.86 .
1 N 2a 17 Co 2a 5.34 .
1 N 2a 18 Co 2a 4.19 .
1 N 2a 19 Co 2a 5.62 .
1 N 2a 20 Co 2a 3.94 .
1 N 2a 21 Fe 2b 7.44 .
1 N 2a 22 Fe 2b 3.24 .
1 N 2a 23 Fe 2b 7.46 .
1 N 2a 24 Fe 2b 3.22 .
2 N 2a 3 N 2a 5.63 .
2 N 2a 4 N 2a 3.78 .
2 N 2a 5 Co 2a 7.50 .
2 N 2a 6 Co 2a 1.83 .
2 N 2a 7 Co 2b 5.99 .
2 N 2a 8 Co 2b 4.16 .
2 N 2a 9 Co 2a 7.44 .
2 N 2a 10 Co 2a 1.90 .
2 N 2a 11 Co 2b 9.41 .
2 N 2a 12 Co 2b 1.86 .
2 N 2a 13 Co 2b 6.22 .
2 N 2a 14 Co 2b 3.93 .
2 N 2a 15 Co 2a 1.86 .
2 N 2a 16 Co 2a 9.04 .
2 N 2a 17 Co 2a 4.19 .
2 N 2a 18 Co 2a 5.34 .
2 N 2a 19 Co 2a 3.94 .
2 N 2a 20 Co 2a 5.62 .
2 N 2a 21 Fe 2b 3.24 .
2 N 2a 22 Fe 2b 7.44 .
2 N 2a 23 Fe 2b 3.22 .
2 N 2a 24 Fe 2b 7.46 .
3 N 2a 4 N 2a 9.29 .
3 N 2a 5 Co 2a 5.62 .
3 N 2a 6 Co 2a 3.95 .
3 N 2a 7 Co 2b 1.86 .
3 N 2a 8 Co 2b 9.41 .
3 N 2a 9 Co 2a 1.89 .
3 N 2a 10 Co 2a 7.45 .
3 N 2a 11 Co 2b 4.16 .
3 N 2a 12 Co 2b 5.99 .
3 N 2a 13 Co 2b 7.48 .
3 N 2a 14 Co 2b 3.21 .
3 N 2a 15 Co 2a 5.38 .
3 N 2a 16 Co 2a 4.16 .
3 N 2a 17 Co 2a 9.08 .
3 N 2a 18 Co 2a 1.85 .
3 N 2a 19 Co 2a 1.84 .
3 N 2a 20 Co 2a 7.49 .
3 N 2a 21 Fe 2b 7.45 .
3 N 2a 22 Fe 2b 3.23 .
3 N 2a 23 Fe 2b 3.92 .
3 N 2a 24 Fe 2b 6.23 .
4 N 2a 5 Co 2a 3.95 .
4 N 2a 6 Co 2a 5.62 .
4 N 2a 7 Co 2b 9.41 .
4 N 2a 8 Co 2b 1.86 .
4 N 2a 9 Co 2a 7.45 .
4 N 2a 10 Co 2a 1.89 .
4 N 2a 11 Co 2b 5.99 .
4 N 2a 12 Co 2b 4.16 .
4 N 2a 13 Co 2b 3.21 .
4 N 2a 14 Co 2b 7.48 .
4 N 2a 15 Co 2a 4.16 .
4 N 2a 16 Co 2a 5.38 .
4 N 2a 17 Co 2a 1.85 .
4 N 2a 18 Co 2a 9.08 .
4 N 2a 19 Co 2a 7.49 .
4 N 2a 20 Co 2a 1.84 .
4 N 2a 21 Fe 2b 3.23 .
4 N 2a 22 Fe 2b 7.45 .
4 N 2a 23 Fe 2b 6.23 .
4 N 2a 24 Fe 2b 3.92 .
5 Co 2a 6 Co 2a 9.29 .
5 Co 2a 7 Co 2b 5.86 .
5 Co 2a 8 Co 2b 4.41 .
5 Co 2a 9 Co 2a 3.73 .
5 Co 2a 10 Co 2a 5.68 .
5 Co 2a 11 Co 2b 2.66 .
5 Co 2a 12 Co 2b 7.66 .
5 Co 2a 13 Co 2b 2.47 .
5 Co 2a 14 Co 2b 7.92 .
5 Co 2a 15 Co 2a 7.21 .
5 Co 2a 16 Co 2a 2.65 .
5 Co 2a 17 Co 2a 3.51 .
5 Co 2a 18 Co 2a 5.89 .
5 Co 2a 19 Co 2a 7.46 .
5 Co 2a 20 Co 2a 2.48 .
5 Co 2a 21 Fe 2b 5.68 .
5 Co 2a 22 Fe 2b 4.56 .
5 Co 2a 23 Fe 2b 9.25 .
5 Co 2a 24 Fe 2b 2.63 .
6 Co 2a 7 Co 2b 4.41 .
6 Co 2a 8 Co 2b 5.86 .
6 Co 2a 9 Co 2a 5.68 .
6 Co 2a 10 Co 2a 3.73 .
6 Co 2a 11 Co 2b 7.66 .
6 Co 2a 12 Co 2b 2.66 .
6 Co 2a 13 Co 2b 7.92 .
6 Co 2a 14 Co 2b 2.47 .
6 Co 2a 15 Co 2a 2.65 .
6 Co 2a 16 Co 2a 7.21 .
6 Co 2a 17 Co 2a 5.89 .
6 Co 2a 18 Co 2a 3.51 .
6 Co 2a 19 Co 2a 2.48 .
6 Co 2a 20 Co 2a 7.46 .
6 Co 2a 21 Fe 2b 4.56 .
6 Co 2a 22 Fe 2b 5.68 .
6 Co 2a 23 Fe 2b 2.63 .
6 Co 2a 24 Fe 2b 9.25 .
7 Co 2b 8 Co 2b 9.29 .
7 Co 2b 9 Co 2a 2.60 .
7 Co 2b 10 Co 2a 7.74 .
7 Co 2b 11 Co 2b 3.65 .
7 Co 2b 12 Co 2b 5.76 .
7 Co 2b 13 Co 2b 7.18 .
7 Co 2b 14 Co 2b 2.67 .
7 Co 2b 15 Co 2a 5.75 .
7 Co 2b 16 Co 2a 4.50 .
7 Co 2b 17 Co 2a 9.25 .
7 Co 2b 18 Co 2a 2.63 .
7 Co 2b 19 Co 2a 2.66 .
7 Co 2b 20 Co 2a 7.66 .
7 Co 2b 21 Fe 2b 7.28 .
7 Co 2b 22 Fe 2b 2.60 .
7 Co 2b 23 Fe 2b 3.51 .
7 Co 2b 24 Fe 2b 5.89 .
8 Co 2b 9 Co 2a 7.74 .
8 Co 2b 10 Co 2a 2.60 .
8 Co 2b 11 Co 2b 5.76 .
8 Co 2b 12 Co 2b 3.65 .
8 Co 2b 13 Co 2b 2.67 .
8 Co 2b 14 Co 2b 7.18 .
8 Co 2b 15 Co 2a 4.50 .
8 Co 2b 16 Co 2a 5.75 .
8 Co 2b 17 Co 2a 2.63 .
8 Co 2b 18 Co 2a 9.25 .
8 Co 2b 19 Co 2a 7.66 .
8 Co 2b 20 Co 2a 2.66 .
8 Co 2b 21 Fe 2b 2.60 .
8 Co 2b 22 Fe 2b 7.28 .
8 Co 2b 23 Fe 2b 5.89 .
8 Co 2b 24 Fe 2b 3.51 .
9 Co 2a 10 Co 2a 9.29 .
9 Co 2a 11 Co 2b 2.61 .
9 Co 2a 12 Co 2b 7.73 .
9 Co 2a 13 Co 2b 5.67 .
9 Co 2a 14 Co 2b 4.57 .
9 Co 2a 15 Co 2a 7.26 .
9 Co 2a 16 Co 2a 2.61 .
9 Co 2a 17 Co 2a 7.24 .
9 Co 2a 18 Co 2a 2.63 .
9 Co 2a 19 Co 2a 3.73 .
9 Co 2a 20 Co 2a 5.69 .
9 Co 2a 21 Fe 2b 9.29 .
9 Co 2a 22 Fe 2b 2.63 .
9 Co 2a 23 Fe 2b 5.65 .
9 Co 2a 24 Fe 2b 4.59 .
10 Co 2a 11 Co 2b 7.73 .
10 Co 2a 12 Co 2b 2.61 .
10 Co 2a 13 Co 2b 4.57 .
10 Co 2a 14 Co 2b 5.67 .
10 Co 2a 15 Co 2a 2.61 .
10 Co 2a 16 Co 2a 7.26 .
10 Co 2a 17 Co 2a 2.63 .
10 Co 2a 18 Co 2a 7.24 .
10 Co 2a 19 Co 2a 5.69 .
10 Co 2a 20 Co 2a 3.73 .
10 Co 2a 21 Fe 2b 2.63 .
10 Co 2a 22 Fe 2b 9.29 .
10 Co 2a 23 Fe 2b 4.59 .
10 Co 2a 24 Fe 2b 5.65 .
11 Co 2b 12 Co 2b 9.29 .
11 Co 2b 13 Co 2b 3.53 .
11 Co 2b 14 Co 2b 5.87 .
11 Co 2b 15 Co 2a 9.28 .
11 Co 2b 16 Co 2a 2.63 .
11 Co 2b 17 Co 2a 5.72 .
11 Co 2b 18 Co 2a 4.53 .
11 Co 2b 19 Co 2a 5.86 .
11 Co 2b 20 Co 2a 4.41 .
11 Co 2b 21 Fe 2b 7.27 .
11 Co 2b 22 Fe 2b 2.61 .
11 Co 2b 23 Fe 2b 7.16 .
11 Co 2b 24 Fe 2b 2.68 .
12 Co 2b 13 Co 2b 5.87 .
12 Co 2b 14 Co 2b 3.53 .
12 Co 2b 15 Co 2a 2.63 .
12 Co 2b 16 Co 2a 9.28 .
12 Co 2b 17 Co 2a 4.53 .
12 Co 2b 18 Co 2a 5.72 .
12 Co 2b 19 Co 2a 4.41 .
12 Co 2b 20 Co 2a 5.86 .
12 Co 2b 21 Fe 2b 2.61 .
12 Co 2b 22 Fe 2b 7.27 .
12 Co 2b 23 Fe 2b 2.68 .
12 Co 2b 24 Fe 2b 7.16 .
13 Co 2b 14 Co 2b 9.29 .
13 Co 2b 15 Co 2a 5.88 .
13 Co 2b 16 Co 2a 4.39 .
13 Co 2b 17 Co 2a 2.64 .
13 Co 2b 18 Co 2a 7.68 .
13 Co 2b 19 Co 2a 9.27 .
13 Co 2b 20 Co 2a 2.63 .
13 Co 2b 21 Fe 2b 3.74 .
13 Co 2b 22 Fe 2b 5.67 .
13 Co 2b 23 Fe 2b 7.51 .
13 Co 2b 24 Fe 2b 2.44 .
14 Co 2b 15 Co 2a 4.39 .
14 Co 2b 16 Co 2a 5.88 .
14 Co 2b 17 Co 2a 7.68 .
14 Co 2b 18 Co 2a 2.64 .
14 Co 2b 19 Co 2a 2.63 .
14 Co 2b 20 Co 2a 9.27 .
14 Co 2b 21 Fe 2b 5.67 .
14 Co 2b 22 Fe 2b 3.74 .
14 Co 2b 23 Fe 2b 2.44 .
14 Co 2b 24 Fe 2b 7.51 .
15 Co 2a 16 Co 2a 9.29 .
15 Co 2a 17 Co 2a 3.70 .
15 Co 2a 18 Co 2a 5.71 .
15 Co 2a 19 Co 2a 3.54 .
15 Co 2a 20 Co 2a 5.86 .
15 Co 2a 21 Fe 2b 2.62 .
15 Co 2a 22 Fe 2b 7.72 .
15 Co 2a 23 Fe 2b 2.68 .
15 Co 2a 24 Fe 2b 7.64 .
16 Co 2a 17 Co 2a 5.71 .
16 Co 2a 18 Co 2a 3.70 .
16 Co 2a 19 Co 2a 5.86 .
16 Co 2a 20 Co 2a 3.54 .
16 Co 2a 21 Fe 2b 7.72 .
16 Co 2a 22 Fe 2b 2.62 .
16 Co 2a 23 Fe 2b 7.64 .
16 Co 2a 24 Fe 2b 2.68 .
17 Co 2a 18 Co 2a 9.29 .
17 Co 2a 19 Co 2a 7.24 .
17 Co 2a 20 Co 2a 2.63 .
17 Co 2a 21 Fe 2b 2.63 .
17 Co 2a 22 Fe 2b 7.70 .
17 Co 2a 23 Fe 2b 5.93 .
17 Co 2a 24 Fe 2b 4.35 .
18 Co 2a 19 Co 2a 2.63 .
18 Co 2a 20 Co 2a 7.24 .
18 Co 2a 21 Fe 2b 7.70 .
18 Co 2a 22 Fe 2b 2.63 .
18 Co 2a 23 Fe 2b 4.35 .
18 Co 2a 24 Fe 2b 5.93 .
19 Co 2a 20 Co 2a 9.29 .
19 Co 2a 21 Fe 2b 5.69 .
19 Co 2a 22 Fe 2b 4.56 .
19 Co 2a 23 Fe 2b 2.46 .
19 Co 2a 24 Fe 2b 7.94 .
20 Co 2a 21 Fe 2b 4.56 .
20 Co 2a 22 Fe 2b 5.69 .
20 Co 2a 23 Fe 2b 7.94 .
20 Co 2a 24 Fe 2b 2.46 .
21 Fe 2b 22 Fe 2b 9.29 .
21 Fe 2b 23 Fe 2b 3.77 .
21 Fe 2b 24 Fe 2b 5.64 .
22 Fe 2b 23 Fe 2b 5.64 .
22 Fe 2b 24 Fe 2b 3.77 .
23 Fe 2b 24 Fe 2b 9.29 .
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

Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424
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