Material:

Fe4CoN

ID:

MMD-47

Explore database:

Compounds with the same formula: Fe4CoN (11 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

Fe4CoN

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)

3.8018

b (Å)

3.7825

c (Å)

18.0402

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

259.426

Density (g/cm3)

7.587

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-12.7 meV/atom

Formation energy above hull

65.3 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe4CoN

11 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

43.83 μB/cell

Averaged magnetic moment

1.83 μB/atom

Magnetic polarization, Js = μ0Ms

1.97 T (= 1567.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.47 MJ/m3 (= 2.38 meV/cell)

Magnetic anisotropy constant, Kb-c

1.40 MJ/m3 (= 2.26 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.07 MJ/m3 (= -0.12 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.69

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 0.02 . .
2 N 2a 0.000000 0.500000 0.500000 0.02 . .
3 N 2a 0.000000 0.000000 0.790250 -0.00 . .
4 N 2a 0.000000 0.500000 0.290250 -0.00 . .
5 Co 2a 0.000000 0.000000 0.103430 1.31 . .
6 Co 2a 0.000000 0.500000 0.603430 1.31 . .
7 Co 2b 0.500000 0.000000 0.192990 1.76 . .
8 Co 2b 0.500000 0.500000 0.692990 1.76 . .
9 Fe 2b 0.500000 0.000000 0.396060 2.71 . .
10 Fe 2b 0.500000 0.500000 0.896060 2.71 . .
11 Fe 2b 0.500000 0.000000 0.788040 2.09 . .
12 Fe 2b 0.500000 0.500000 0.288040 2.09 . .
13 Fe 2a 0.000000 0.000000 0.894640 2.09 . .
14 Fe 2a 0.000000 0.500000 0.394640 2.09 . .
15 Fe 2b 0.500000 0.000000 0.001230 2.04 . .
16 Fe 2b 0.500000 0.500000 0.501230 2.04 . .
17 Fe 2a 0.000000 0.000000 0.501880 2.00 . .
18 Fe 2a 0.000000 0.500000 0.001880 2.00 . .
19 Fe 2a 0.000000 0.000000 0.289200 2.02 . .
20 Fe 2a 0.000000 0.500000 0.789200 2.02 . .
21 Fe 2a 0.000000 0.000000 0.685470 2.06 . .
22 Fe 2a 0.000000 0.500000 0.185470 2.06 . .
23 Fe 2b 0.500000 0.000000 0.598110 2.52 . .
24 Fe 2b 0.500000 0.500000 0.098110 2.52 . .
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 3.78 .
1 N 2a 4 N 2a 5.57 .
1 N 2a 5 Co 2a 1.87 .
1 N 2a 6 Co 2a 7.40 .
1 N 2a 7 Co 2b 3.97 .
1 N 2a 8 Co 2b 6.15 .
1 N 2a 9 Fe 2b 7.39 .
1 N 2a 10 Fe 2b 3.27 .
1 N 2a 11 Fe 2b 4.27 .
1 N 2a 12 Fe 2b 5.85 .
1 N 2a 13 Fe 2a 1.90 .
1 N 2a 14 Fe 2a 7.37 .
1 N 2a 15 Fe 2b 1.90 .
1 N 2a 16 Fe 2b 9.39 .
1 N 2a 17 Fe 2a 8.99 .
1 N 2a 18 Fe 2a 1.89 .
1 N 2a 19 Fe 2a 5.22 .
1 N 2a 20 Fe 2a 4.25 .
1 N 2a 21 Fe 2a 5.67 .
1 N 2a 22 Fe 2a 3.84 .
1 N 2a 23 Fe 2b 7.50 .
1 N 2a 24 Fe 2b 3.21 .
2 N 2a 3 N 2a 5.57 .
2 N 2a 4 N 2a 3.78 .
2 N 2a 5 Co 2a 7.40 .
2 N 2a 6 Co 2a 1.87 .
2 N 2a 7 Co 2b 6.15 .
2 N 2a 8 Co 2b 3.97 .
2 N 2a 9 Fe 2b 3.27 .
2 N 2a 10 Fe 2b 7.39 .
2 N 2a 11 Fe 2b 5.85 .
2 N 2a 12 Fe 2b 4.27 .
2 N 2a 13 Fe 2a 7.37 .
2 N 2a 14 Fe 2a 1.90 .
2 N 2a 15 Fe 2b 9.39 .
2 N 2a 16 Fe 2b 1.90 .
2 N 2a 17 Fe 2a 1.89 .
2 N 2a 18 Fe 2a 8.99 .
2 N 2a 19 Fe 2a 4.25 .
2 N 2a 20 Fe 2a 5.22 .
2 N 2a 21 Fe 2a 3.84 .
2 N 2a 22 Fe 2a 5.67 .
2 N 2a 23 Fe 2b 3.21 .
2 N 2a 24 Fe 2b 7.50 .
3 N 2a 4 N 2a 9.22 .
3 N 2a 5 Co 2a 5.65 .
3 N 2a 6 Co 2a 3.86 .
3 N 2a 7 Co 2b 7.51 .
3 N 2a 8 Co 2b 3.20 .
3 N 2a 9 Fe 2b 7.36 .
3 N 2a 10 Fe 2b 3.29 .
3 N 2a 11 Fe 2b 1.90 .
3 N 2a 12 Fe 2b 9.37 .
3 N 2a 13 Fe 2a 1.88 .
3 N 2a 14 Fe 2a 7.38 .
3 N 2a 15 Fe 2b 4.25 .
3 N 2a 16 Fe 2b 5.86 .
3 N 2a 17 Fe 2a 5.20 .
3 N 2a 18 Fe 2a 4.26 .
3 N 2a 19 Fe 2a 9.00 .
3 N 2a 20 Fe 2a 1.89 .
3 N 2a 21 Fe 2a 1.89 .
3 N 2a 22 Fe 2a 7.38 .
3 N 2a 23 Fe 2b 3.95 .
3 N 2a 24 Fe 2b 6.17 .
4 N 2a 5 Co 2a 3.86 .
4 N 2a 6 Co 2a 5.65 .
4 N 2a 7 Co 2b 3.20 .
4 N 2a 8 Co 2b 7.51 .
4 N 2a 9 Fe 2b 3.29 .
4 N 2a 10 Fe 2b 7.36 .
4 N 2a 11 Fe 2b 9.37 .
4 N 2a 12 Fe 2b 1.90 .
4 N 2a 13 Fe 2a 7.38 .
4 N 2a 14 Fe 2a 1.88 .
4 N 2a 15 Fe 2b 5.86 .
4 N 2a 16 Fe 2b 4.25 .
4 N 2a 17 Fe 2a 4.26 .
4 N 2a 18 Fe 2a 5.20 .
4 N 2a 19 Fe 2a 1.89 .
4 N 2a 20 Fe 2a 9.00 .
4 N 2a 21 Fe 2a 7.38 .
4 N 2a 22 Fe 2a 1.89 .
4 N 2a 23 Fe 2b 6.17 .
4 N 2a 24 Fe 2b 3.95 .
5 Co 2a 6 Co 2a 9.22 .
5 Co 2a 7 Co 2b 2.49 .
5 Co 2a 8 Co 2b 7.87 .
5 Co 2a 9 Fe 2b 5.61 .
5 Co 2a 10 Fe 2b 4.60 .
5 Co 2a 11 Fe 2b 6.00 .
5 Co 2a 12 Fe 2b 4.28 .
5 Co 2a 13 Fe 2a 3.77 .
5 Co 2a 14 Fe 2a 5.58 .
5 Co 2a 15 Fe 2b 2.65 .
5 Co 2a 16 Fe 2b 7.66 .
5 Co 2a 17 Fe 2a 7.19 .
5 Co 2a 18 Fe 2a 2.63 .
5 Co 2a 19 Fe 2a 3.35 .
5 Co 2a 20 Fe 2a 5.98 .
5 Co 2a 21 Fe 2a 7.54 .
5 Co 2a 22 Fe 2a 2.40 .
5 Co 2a 23 Fe 2b 9.12 .
5 Co 2a 24 Fe 2b 2.68 .
6 Co 2a 7 Co 2b 7.87 .
6 Co 2a 8 Co 2b 2.49 .
6 Co 2a 9 Fe 2b 4.60 .
6 Co 2a 10 Fe 2b 5.61 .
6 Co 2a 11 Fe 2b 4.28 .
6 Co 2a 12 Fe 2b 6.00 .
6 Co 2a 13 Fe 2a 5.58 .
6 Co 2a 14 Fe 2a 3.77 .
6 Co 2a 15 Fe 2b 7.66 .
6 Co 2a 16 Fe 2b 2.65 .
6 Co 2a 17 Fe 2a 2.63 .
6 Co 2a 18 Fe 2a 7.19 .
6 Co 2a 19 Fe 2a 5.98 .
6 Co 2a 20 Fe 2a 3.35 .
6 Co 2a 21 Fe 2a 2.40 .
6 Co 2a 22 Fe 2a 7.54 .
6 Co 2a 23 Fe 2b 2.68 .
6 Co 2a 24 Fe 2b 9.12 .
7 Co 2b 8 Co 2b 9.22 .
7 Co 2b 9 Fe 2b 3.66 .
7 Co 2b 10 Fe 2b 5.68 .
7 Co 2b 11 Fe 2b 7.31 .
7 Co 2b 12 Fe 2b 2.55 .
7 Co 2b 13 Fe 2a 5.71 .
7 Co 2b 14 Fe 2a 4.52 .
7 Co 2b 15 Fe 2b 3.46 .
7 Co 2b 16 Fe 2b 5.87 .
7 Co 2b 17 Fe 2a 5.89 .
7 Co 2b 18 Fe 2a 4.37 .
7 Co 2b 19 Fe 2a 2.57 .
7 Co 2b 20 Fe 2a 7.76 .
7 Co 2b 21 Fe 2a 9.09 .
7 Co 2b 22 Fe 2a 2.68 .
7 Co 2b 23 Fe 2b 7.31 .
7 Co 2b 24 Fe 2b 2.55 .
8 Co 2b 9 Fe 2b 5.68 .
8 Co 2b 10 Fe 2b 3.66 .
8 Co 2b 11 Fe 2b 2.55 .
8 Co 2b 12 Fe 2b 7.31 .
8 Co 2b 13 Fe 2a 4.52 .
8 Co 2b 14 Fe 2a 5.71 .
8 Co 2b 15 Fe 2b 5.87 .
8 Co 2b 16 Fe 2b 3.46 .
8 Co 2b 17 Fe 2a 4.37 .
8 Co 2b 18 Fe 2a 5.89 .
8 Co 2b 19 Fe 2a 7.76 .
8 Co 2b 20 Fe 2a 2.57 .
8 Co 2b 21 Fe 2a 2.68 .
8 Co 2b 22 Fe 2a 9.09 .
8 Co 2b 23 Fe 2b 2.55 .
8 Co 2b 24 Fe 2b 7.31 .
9 Fe 2b 10 Fe 2b 9.22 .
9 Fe 2b 11 Fe 2b 7.07 .
9 Fe 2b 12 Fe 2b 2.72 .
9 Fe 2b 13 Fe 2a 9.19 .
9 Fe 2b 14 Fe 2a 2.68 .
9 Fe 2b 15 Fe 2b 7.12 .
9 Fe 2b 16 Fe 2b 2.68 .
9 Fe 2b 17 Fe 2a 2.69 .
9 Fe 2b 18 Fe 2a 7.60 .
9 Fe 2b 19 Fe 2a 2.71 .
9 Fe 2b 20 Fe 2a 7.58 .
9 Fe 2b 21 Fe 2a 5.56 .
9 Fe 2b 22 Fe 2a 4.65 .
9 Fe 2b 23 Fe 2b 3.65 .
9 Fe 2b 24 Fe 2b 5.70 .
10 Fe 2b 11 Fe 2b 2.72 .
10 Fe 2b 12 Fe 2b 7.07 .
10 Fe 2b 13 Fe 2a 2.68 .
10 Fe 2b 14 Fe 2a 9.19 .
10 Fe 2b 15 Fe 2b 2.68 .
10 Fe 2b 16 Fe 2b 7.12 .
10 Fe 2b 17 Fe 2a 7.60 .
10 Fe 2b 18 Fe 2a 2.69 .
10 Fe 2b 19 Fe 2a 7.58 .
10 Fe 2b 20 Fe 2a 2.71 .
10 Fe 2b 21 Fe 2a 4.65 .
10 Fe 2b 22 Fe 2a 5.56 .
10 Fe 2b 23 Fe 2b 5.70 .
10 Fe 2b 24 Fe 2b 3.65 .
11 Fe 2b 12 Fe 2b 9.22 .
11 Fe 2b 13 Fe 2a 2.70 .
11 Fe 2b 14 Fe 2a 7.59 .
11 Fe 2b 15 Fe 2b 3.85 .
11 Fe 2b 16 Fe 2b 5.51 .
11 Fe 2b 17 Fe 2a 5.50 .
11 Fe 2b 18 Fe 2a 4.70 .
11 Fe 2b 19 Fe 2a 9.20 .
11 Fe 2b 20 Fe 2a 2.68 .
11 Fe 2b 21 Fe 2a 2.65 .
11 Fe 2b 22 Fe 2a 7.65 .
11 Fe 2b 23 Fe 2b 3.43 .
11 Fe 2b 24 Fe 2b 5.90 .
12 Fe 2b 13 Fe 2a 7.59 .
12 Fe 2b 14 Fe 2a 2.70 .
12 Fe 2b 15 Fe 2b 5.51 .
12 Fe 2b 16 Fe 2b 3.85 .
12 Fe 2b 17 Fe 2a 4.70 .
12 Fe 2b 18 Fe 2a 5.50 .
12 Fe 2b 19 Fe 2a 2.68 .
12 Fe 2b 20 Fe 2a 9.20 .
12 Fe 2b 21 Fe 2a 7.65 .
12 Fe 2b 22 Fe 2a 2.65 .
12 Fe 2b 23 Fe 2b 5.90 .
12 Fe 2b 24 Fe 2b 3.43 .
13 Fe 2a 14 Fe 2a 9.22 .
13 Fe 2a 15 Fe 2b 2.70 .
13 Fe 2a 16 Fe 2b 7.59 .
13 Fe 2a 17 Fe 2a 7.09 .
13 Fe 2a 18 Fe 2a 2.71 .
13 Fe 2a 19 Fe 2a 7.12 .
13 Fe 2a 20 Fe 2a 2.68 .
13 Fe 2a 21 Fe 2a 3.77 .
13 Fe 2a 22 Fe 2a 5.58 .
13 Fe 2a 23 Fe 2b 5.68 .
13 Fe 2a 24 Fe 2b 4.55 .
14 Fe 2a 15 Fe 2b 7.59 .
14 Fe 2a 16 Fe 2b 2.70 .
14 Fe 2a 17 Fe 2a 2.71 .
14 Fe 2a 18 Fe 2a 7.09 .
14 Fe 2a 19 Fe 2a 2.68 .
14 Fe 2a 20 Fe 2a 7.12 .
14 Fe 2a 21 Fe 2a 5.58 .
14 Fe 2a 22 Fe 2a 3.77 .
14 Fe 2a 23 Fe 2b 4.55 .
14 Fe 2a 24 Fe 2b 5.68 .
15 Fe 2b 16 Fe 2b 9.22 .
15 Fe 2b 17 Fe 2a 9.21 .
15 Fe 2b 18 Fe 2a 2.68 .
15 Fe 2b 19 Fe 2a 5.53 .
15 Fe 2b 20 Fe 2a 4.67 .
15 Fe 2b 21 Fe 2a 6.01 .
15 Fe 2b 22 Fe 2a 4.27 .
15 Fe 2b 23 Fe 2b 7.27 .
15 Fe 2b 24 Fe 2b 2.58 .
16 Fe 2b 17 Fe 2a 2.68 .
16 Fe 2b 18 Fe 2a 9.21 .
16 Fe 2b 19 Fe 2a 4.67 .
16 Fe 2b 20 Fe 2a 5.53 .
16 Fe 2b 21 Fe 2a 4.27 .
16 Fe 2b 22 Fe 2a 6.01 .
16 Fe 2b 23 Fe 2b 2.58 .
16 Fe 2b 24 Fe 2b 7.27 .
17 Fe 2a 18 Fe 2a 9.22 .
17 Fe 2a 19 Fe 2a 3.84 .
17 Fe 2a 20 Fe 2a 5.52 .
17 Fe 2a 21 Fe 2a 3.31 .
17 Fe 2a 22 Fe 2a 6.01 .
17 Fe 2a 23 Fe 2b 2.57 .
17 Fe 2a 24 Fe 2b 7.76 .
18 Fe 2a 19 Fe 2a 5.52 .
18 Fe 2a 20 Fe 2a 3.84 .
18 Fe 2a 21 Fe 2a 6.01 .
18 Fe 2a 22 Fe 2a 3.31 .
18 Fe 2a 23 Fe 2b 7.76 .
18 Fe 2a 24 Fe 2b 2.57 .
19 Fe 2a 20 Fe 2a 9.22 .
19 Fe 2a 21 Fe 2a 7.15 .
19 Fe 2a 22 Fe 2a 2.66 .
19 Fe 2a 23 Fe 2b 5.89 .
19 Fe 2a 24 Fe 2b 4.37 .
20 Fe 2a 21 Fe 2a 2.66 .
20 Fe 2a 22 Fe 2a 7.15 .
20 Fe 2a 23 Fe 2b 4.37 .
20 Fe 2a 24 Fe 2b 5.89 .
21 Fe 2a 22 Fe 2a 9.22 .
21 Fe 2a 23 Fe 2b 2.47 .
21 Fe 2a 24 Fe 2b 7.91 .
22 Fe 2a 23 Fe 2b 7.91 .
22 Fe 2a 24 Fe 2b 2.47 .
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

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