Material:

Fe4CoN

ID:

MMD-45

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)

3.8057

b (Å)

3.8011

c (Å)

17.9427

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

259.551

Density (g/cm3)

7.583

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-18.2 meV/atom

Formation energy above hull

59.8 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

44.35 μB/cell

Averaged magnetic moment

1.85 μB/atom

Magnetic polarization, Js = μ0Ms

1.99 T (= 1583.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.12 MJ/m3 (= 1.81 meV/cell)

Magnetic anisotropy constant, Kb-c

1.15 MJ/m3 (= 1.86 meV/cell)

Magnetic anisotropy constant, Kb-a

0.04 MJ/m3 (= 0.06 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.60

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 0.210230 0.01 . .
4 N 2a 0.000000 0.500000 0.710230 0.01 . .
5 Co 2a 0.000000 0.000000 0.896020 1.33 . .
6 Co 2a 0.000000 0.500000 0.396020 1.33 . .
7 Co 2b 0.500000 0.000000 0.399940 1.75 . .
8 Co 2b 0.500000 0.500000 0.899940 1.75 . .
9 Fe 2b 0.500000 0.000000 0.605930 2.71 . .
10 Fe 2b 0.500000 0.500000 0.105930 2.71 . .
11 Fe 2b 0.500000 0.000000 0.211580 2.04 . .
12 Fe 2b 0.500000 0.500000 0.711580 2.04 . .
13 Fe 2a 0.000000 0.000000 0.105320 2.08 . .
14 Fe 2a 0.000000 0.500000 0.605320 2.08 . .
15 Fe 2b 0.500000 0.000000 0.997080 2.13 . .
16 Fe 2b 0.500000 0.500000 0.497080 2.13 . .
17 Fe 2b 0.500000 0.000000 0.810060 2.57 . .
18 Fe 2b 0.500000 0.500000 0.310060 2.57 . .
19 Fe 2a 0.000000 0.000000 0.497390 2.09 . .
20 Fe 2a 0.000000 0.500000 0.997390 2.09 . .
21 Fe 2a 0.000000 0.000000 0.711170 2.00 . .
22 Fe 2a 0.000000 0.500000 0.211170 2.00 . .
23 Fe 2a 0.000000 0.000000 0.315480 2.13 . .
24 Fe 2a 0.000000 0.500000 0.815480 2.13 . .
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 9.17 .
1 N 2a 3 N 2a 3.77 .
1 N 2a 4 N 2a 5.54 .
1 N 2a 5 Co 2a 1.87 .
1 N 2a 6 Co 2a 7.36 .
1 N 2a 7 Co 2b 7.42 .
1 N 2a 8 Co 2b 3.23 .
1 N 2a 9 Fe 2b 7.32 .
1 N 2a 10 Fe 2b 3.29 .
1 N 2a 11 Fe 2b 4.25 .
1 N 2a 12 Fe 2b 5.83 .
1 N 2a 13 Fe 2a 1.89 .
1 N 2a 14 Fe 2a 7.33 .
1 N 2a 15 Fe 2b 1.90 .
1 N 2a 16 Fe 2b 9.32 .
1 N 2a 17 Fe 2b 3.90 .
1 N 2a 18 Fe 2b 6.18 .
1 N 2a 19 Fe 2a 8.92 .
1 N 2a 20 Fe 2a 1.90 .
1 N 2a 21 Fe 2a 5.18 .
1 N 2a 22 Fe 2a 4.24 .
1 N 2a 23 Fe 2a 5.66 .
1 N 2a 24 Fe 2a 3.82 .
2 N 2a 3 N 2a 5.54 .
2 N 2a 4 N 2a 3.77 .
2 N 2a 5 Co 2a 7.36 .
2 N 2a 6 Co 2a 1.87 .
2 N 2a 7 Co 2b 3.23 .
2 N 2a 8 Co 2b 7.42 .
2 N 2a 9 Fe 2b 3.29 .
2 N 2a 10 Fe 2b 7.32 .
2 N 2a 11 Fe 2b 5.83 .
2 N 2a 12 Fe 2b 4.25 .
2 N 2a 13 Fe 2a 7.33 .
2 N 2a 14 Fe 2a 1.89 .
2 N 2a 15 Fe 2b 9.32 .
2 N 2a 16 Fe 2b 1.90 .
2 N 2a 17 Fe 2b 6.18 .
2 N 2a 18 Fe 2b 3.90 .
2 N 2a 19 Fe 2a 1.90 .
2 N 2a 20 Fe 2a 8.92 .
2 N 2a 21 Fe 2a 4.24 .
2 N 2a 22 Fe 2a 5.18 .
2 N 2a 23 Fe 2a 3.82 .
2 N 2a 24 Fe 2a 5.66 .
3 N 2a 4 N 2a 9.17 .
3 N 2a 5 Co 2a 5.64 .
3 N 2a 6 Co 2a 3.84 .
3 N 2a 7 Co 2b 3.90 .
3 N 2a 8 Co 2b 6.18 .
3 N 2a 9 Fe 2b 7.35 .
3 N 2a 10 Fe 2b 3.28 .
3 N 2a 11 Fe 2b 1.90 .
3 N 2a 12 Fe 2b 9.34 .
3 N 2a 13 Fe 2a 1.88 .
3 N 2a 14 Fe 2a 7.34 .
3 N 2a 15 Fe 2b 4.27 .
3 N 2a 16 Fe 2b 5.81 .
3 N 2a 17 Fe 2b 7.43 .
3 N 2a 18 Fe 2b 3.23 .
3 N 2a 19 Fe 2a 5.15 .
3 N 2a 20 Fe 2a 4.27 .
3 N 2a 21 Fe 2a 8.95 .
3 N 2a 22 Fe 2a 1.90 .
3 N 2a 23 Fe 2a 1.89 .
3 N 2a 24 Fe 2a 7.33 .
4 N 2a 5 Co 2a 3.84 .
4 N 2a 6 Co 2a 5.64 .
4 N 2a 7 Co 2b 6.18 .
4 N 2a 8 Co 2b 3.90 .
4 N 2a 9 Fe 2b 3.28 .
4 N 2a 10 Fe 2b 7.35 .
4 N 2a 11 Fe 2b 9.34 .
4 N 2a 12 Fe 2b 1.90 .
4 N 2a 13 Fe 2a 7.34 .
4 N 2a 14 Fe 2a 1.88 .
4 N 2a 15 Fe 2b 5.81 .
4 N 2a 16 Fe 2b 4.27 .
4 N 2a 17 Fe 2b 3.23 .
4 N 2a 18 Fe 2b 7.43 .
4 N 2a 19 Fe 2a 4.27 .
4 N 2a 20 Fe 2a 5.15 .
4 N 2a 21 Fe 2a 1.90 .
4 N 2a 22 Fe 2a 8.95 .
4 N 2a 23 Fe 2a 7.33 .
4 N 2a 24 Fe 2a 1.89 .
5 Co 2a 6 Co 2a 9.17 .
5 Co 2a 7 Co 2b 9.10 .
5 Co 2a 8 Co 2b 2.69 .
5 Co 2a 9 Fe 2b 5.54 .
5 Co 2a 10 Fe 2b 4.63 .
5 Co 2a 11 Fe 2b 5.97 .
5 Co 2a 12 Fe 2b 4.26 .
5 Co 2a 13 Fe 2a 3.76 .
5 Co 2a 14 Fe 2a 5.55 .
5 Co 2a 15 Fe 2b 2.63 .
5 Co 2a 16 Fe 2b 7.65 .
5 Co 2a 17 Fe 2b 2.45 .
5 Co 2a 18 Fe 2b 7.90 .
5 Co 2a 19 Fe 2a 7.15 .
5 Co 2a 20 Fe 2a 2.63 .
5 Co 2a 21 Fe 2a 3.32 .
5 Co 2a 22 Fe 2a 5.97 .
5 Co 2a 23 Fe 2a 7.53 .
5 Co 2a 24 Fe 2a 2.39 .
6 Co 2a 7 Co 2b 2.69 .
6 Co 2a 8 Co 2b 9.10 .
6 Co 2a 9 Fe 2b 4.63 .
6 Co 2a 10 Fe 2b 5.54 .
6 Co 2a 11 Fe 2b 4.26 .
6 Co 2a 12 Fe 2b 5.97 .
6 Co 2a 13 Fe 2a 5.55 .
6 Co 2a 14 Fe 2a 3.76 .
6 Co 2a 15 Fe 2b 7.65 .
6 Co 2a 16 Fe 2b 2.63 .
6 Co 2a 17 Fe 2b 7.90 .
6 Co 2a 18 Fe 2b 2.45 .
6 Co 2a 19 Fe 2a 2.63 .
6 Co 2a 20 Fe 2a 7.15 .
6 Co 2a 21 Fe 2a 5.97 .
6 Co 2a 22 Fe 2a 3.32 .
6 Co 2a 23 Fe 2a 2.39 .
6 Co 2a 24 Fe 2a 7.53 .
7 Co 2b 8 Co 2b 9.17 .
7 Co 2b 9 Fe 2b 3.70 .
7 Co 2b 10 Fe 2b 5.61 .
7 Co 2b 11 Fe 2b 3.38 .
7 Co 2b 12 Fe 2b 5.91 .
7 Co 2b 13 Fe 2a 5.62 .
7 Co 2b 14 Fe 2a 4.56 .
7 Co 2b 15 Fe 2b 7.23 .
7 Co 2b 16 Fe 2b 2.58 .
7 Co 2b 17 Fe 2b 7.36 .
7 Co 2b 18 Fe 2b 2.49 .
7 Co 2b 19 Fe 2a 2.58 .
7 Co 2b 20 Fe 2a 7.71 .
7 Co 2b 21 Fe 2a 5.90 .
7 Co 2b 22 Fe 2a 4.32 .
7 Co 2b 23 Fe 2a 2.43 .
7 Co 2b 24 Fe 2a 7.93 .
8 Co 2b 9 Fe 2b 5.61 .
8 Co 2b 10 Fe 2b 3.70 .
8 Co 2b 11 Fe 2b 5.91 .
8 Co 2b 12 Fe 2b 3.38 .
8 Co 2b 13 Fe 2a 4.56 .
8 Co 2b 14 Fe 2a 5.62 .
8 Co 2b 15 Fe 2b 2.58 .
8 Co 2b 16 Fe 2b 7.23 .
8 Co 2b 17 Fe 2b 2.49 .
8 Co 2b 18 Fe 2b 7.36 .
8 Co 2b 19 Fe 2a 7.71 .
8 Co 2b 20 Fe 2a 2.58 .
8 Co 2b 21 Fe 2a 4.32 .
8 Co 2b 22 Fe 2a 5.90 .
8 Co 2b 23 Fe 2a 7.93 .
8 Co 2b 24 Fe 2a 2.43 .
9 Fe 2b 10 Fe 2b 9.17 .
9 Fe 2b 11 Fe 2b 7.08 .
9 Fe 2b 12 Fe 2b 2.68 .
9 Fe 2b 13 Fe 2a 9.16 .
9 Fe 2b 14 Fe 2a 2.69 .
9 Fe 2b 15 Fe 2b 7.02 .
9 Fe 2b 16 Fe 2b 2.73 .
9 Fe 2b 17 Fe 2b 3.66 .
9 Fe 2b 18 Fe 2b 5.64 .
9 Fe 2b 19 Fe 2a 2.72 .
9 Fe 2b 20 Fe 2a 7.52 .
9 Fe 2b 21 Fe 2a 2.68 .
9 Fe 2b 22 Fe 2a 7.58 .
9 Fe 2b 23 Fe 2a 5.55 .
9 Fe 2b 24 Fe 2a 4.62 .
10 Fe 2b 11 Fe 2b 2.68 .
10 Fe 2b 12 Fe 2b 7.08 .
10 Fe 2b 13 Fe 2a 2.69 .
10 Fe 2b 14 Fe 2a 9.16 .
10 Fe 2b 15 Fe 2b 2.73 .
10 Fe 2b 16 Fe 2b 7.02 .
10 Fe 2b 17 Fe 2b 5.64 .
10 Fe 2b 18 Fe 2b 3.66 .
10 Fe 2b 19 Fe 2a 7.52 .
10 Fe 2b 20 Fe 2a 2.72 .
10 Fe 2b 21 Fe 2a 7.58 .
10 Fe 2b 22 Fe 2a 2.68 .
10 Fe 2b 23 Fe 2a 4.62 .
10 Fe 2b 24 Fe 2a 5.55 .
11 Fe 2b 12 Fe 2b 9.17 .
11 Fe 2b 13 Fe 2a 2.69 .
11 Fe 2b 14 Fe 2a 7.56 .
11 Fe 2b 15 Fe 2b 3.85 .
11 Fe 2b 16 Fe 2b 5.46 .
11 Fe 2b 17 Fe 2b 7.20 .
11 Fe 2b 18 Fe 2b 2.60 .
11 Fe 2b 19 Fe 2a 5.47 .
11 Fe 2b 20 Fe 2a 4.69 .
11 Fe 2b 21 Fe 2a 9.16 .
11 Fe 2b 22 Fe 2a 2.69 .
11 Fe 2b 23 Fe 2a 2.66 .
11 Fe 2b 24 Fe 2a 7.60 .
12 Fe 2b 13 Fe 2a 7.56 .
12 Fe 2b 14 Fe 2a 2.69 .
12 Fe 2b 15 Fe 2b 5.46 .
12 Fe 2b 16 Fe 2b 3.85 .
12 Fe 2b 17 Fe 2b 2.60 .
12 Fe 2b 18 Fe 2b 7.20 .
12 Fe 2b 19 Fe 2a 4.69 .
12 Fe 2b 20 Fe 2a 5.47 .
12 Fe 2b 21 Fe 2a 2.69 .
12 Fe 2b 22 Fe 2a 9.16 .
12 Fe 2b 23 Fe 2a 7.60 .
12 Fe 2b 24 Fe 2a 2.66 .
13 Fe 2a 14 Fe 2a 9.17 .
13 Fe 2a 15 Fe 2b 2.72 .
13 Fe 2a 16 Fe 2b 7.53 .
13 Fe 2a 17 Fe 2b 5.63 .
13 Fe 2a 18 Fe 2b 4.55 .
13 Fe 2a 19 Fe 2a 7.03 .
13 Fe 2a 20 Fe 2a 2.71 .
13 Fe 2a 21 Fe 2a 7.07 .
13 Fe 2a 22 Fe 2a 2.69 .
13 Fe 2a 23 Fe 2a 3.77 .
13 Fe 2a 24 Fe 2a 5.54 .
14 Fe 2a 15 Fe 2b 7.53 .
14 Fe 2a 16 Fe 2b 2.72 .
14 Fe 2a 17 Fe 2b 4.55 .
14 Fe 2a 18 Fe 2b 5.63 .
14 Fe 2a 19 Fe 2a 2.71 .
14 Fe 2a 20 Fe 2a 7.03 .
14 Fe 2a 21 Fe 2a 2.69 .
14 Fe 2a 22 Fe 2a 7.07 .
14 Fe 2a 23 Fe 2a 5.54 .
14 Fe 2a 24 Fe 2a 3.77 .
15 Fe 2b 16 Fe 2b 9.17 .
15 Fe 2b 17 Fe 2b 3.36 .
15 Fe 2b 18 Fe 2b 5.93 .
15 Fe 2b 19 Fe 2a 9.17 .
15 Fe 2b 20 Fe 2a 2.69 .
15 Fe 2b 21 Fe 2a 5.47 .
15 Fe 2b 22 Fe 2a 4.69 .
15 Fe 2b 23 Fe 2a 6.02 .
15 Fe 2b 24 Fe 2a 4.22 .
16 Fe 2b 17 Fe 2b 5.93 .
16 Fe 2b 18 Fe 2b 3.36 .
16 Fe 2b 19 Fe 2a 2.69 .
16 Fe 2b 20 Fe 2a 9.17 .
16 Fe 2b 21 Fe 2a 4.69 .
16 Fe 2b 22 Fe 2a 5.47 .
16 Fe 2b 23 Fe 2a 4.22 .
16 Fe 2b 24 Fe 2a 6.02 .
17 Fe 2b 18 Fe 2b 9.17 .
17 Fe 2b 19 Fe 2a 5.92 .
17 Fe 2b 20 Fe 2a 4.30 .
17 Fe 2b 21 Fe 2a 2.60 .
17 Fe 2b 22 Fe 2a 7.68 .
17 Fe 2b 23 Fe 2a 9.08 .
17 Fe 2b 24 Fe 2a 2.69 .
18 Fe 2b 19 Fe 2a 4.30 .
18 Fe 2b 20 Fe 2a 5.92 .
18 Fe 2b 21 Fe 2a 7.68 .
18 Fe 2b 22 Fe 2a 2.60 .
18 Fe 2b 23 Fe 2a 2.69 .
18 Fe 2b 24 Fe 2a 9.08 .
19 Fe 2a 20 Fe 2a 9.17 .
19 Fe 2a 21 Fe 2a 3.84 .
19 Fe 2a 22 Fe 2a 5.48 .
19 Fe 2a 23 Fe 2a 3.26 .
19 Fe 2a 24 Fe 2a 6.02 .
20 Fe 2a 21 Fe 2a 5.48 .
20 Fe 2a 22 Fe 2a 3.84 .
20 Fe 2a 23 Fe 2a 6.02 .
20 Fe 2a 24 Fe 2a 3.26 .
21 Fe 2a 22 Fe 2a 9.17 .
21 Fe 2a 23 Fe 2a 7.10 .
21 Fe 2a 24 Fe 2a 2.67 .
22 Fe 2a 23 Fe 2a 2.67 .
22 Fe 2a 24 Fe 2a 7.10 .
23 Fe 2a 24 Fe 2a 9.17 .
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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