Material:

Fe4CoN

ID:

MMD-445

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)

3.7750

b (Å)

3.7900

c (Å)

17.8818

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

255.840

Density (g/cm3)

7.693

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-15.0 meV/atom

Formation energy above hull

63.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

42.88 μB/cell

Averaged magnetic moment

1.79 μB/atom

Magnetic polarization, Js = μ0Ms

1.95 T (= 1551.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.78 MJ/m3 (= 1.24 meV/cell)

Magnetic anisotropy constant, Kb-c

0.68 MJ/m3 (= 1.08 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.10 MJ/m3 (= -0.16 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.51

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 -0.01 . .
2 N 2a 0.000000 0.500000 0.500000 -0.01 . .
3 N 2b 0.500000 0.000000 0.293070 -0.00 . .
4 N 2b 0.500000 0.500000 0.793070 -0.00 . .
5 Co 2a 0.000000 0.000000 0.692030 1.73 . .
6 Co 2a 0.000000 0.500000 0.192030 1.73 . .
7 Co 2b 0.500000 0.000000 0.188870 1.28 . .
8 Co 2b 0.500000 0.500000 0.688870 1.28 . .
9 Fe 2b 0.500000 0.000000 0.001060 1.86 . .
10 Fe 2b 0.500000 0.500000 0.501060 1.86 . .
11 Fe 2a 0.000000 0.000000 0.501190 1.92 . .
12 Fe 2a 0.000000 0.500000 0.001190 1.92 . .
13 Fe 2b 0.500000 0.000000 0.790050 2.04 . .
14 Fe 2b 0.500000 0.500000 0.290050 2.04 . .
15 Fe 2a 0.000000 0.000000 0.105460 2.08 . .
16 Fe 2a 0.000000 0.500000 0.605460 2.08 . .
17 Fe 2a 0.000000 0.000000 0.290560 1.98 . .
18 Fe 2a 0.000000 0.500000 0.790560 1.98 . .
19 Fe 2b 0.500000 0.000000 0.601080 2.57 . .
20 Fe 2b 0.500000 0.500000 0.101080 2.57 . .
21 Fe 2b 0.500000 0.000000 0.401170 2.38 . .
22 Fe 2b 0.500000 0.500000 0.901170 2.38 . .
23 Fe 2a 0.000000 0.000000 0.892570 2.37 . .
24 Fe 2a 0.000000 0.500000 0.392570 2.37 . .
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 9.14 .
1 N 2a 3 N 2b 5.57 .
1 N 2a 4 N 2b 4.57 .
1 N 2a 5 Co 2a 5.51 .
1 N 2a 6 Co 2a 3.92 .
1 N 2a 7 Co 2b 3.87 .
1 N 2a 8 Co 2b 6.17 .
1 N 2a 9 Fe 2b 1.89 .
1 N 2a 10 Fe 2b 9.31 .
1 N 2a 11 Fe 2a 8.92 .
1 N 2a 12 Fe 2a 1.90 .
1 N 2a 13 Fe 2b 4.20 .
1 N 2a 14 Fe 2b 5.84 .
1 N 2a 15 Fe 2a 1.89 .
1 N 2a 16 Fe 2a 7.31 .
1 N 2a 17 Fe 2a 5.20 .
1 N 2a 18 Fe 2a 4.20 .
1 N 2a 19 Fe 2b 7.38 .
1 N 2a 20 Fe 2b 3.23 .
1 N 2a 21 Fe 2b 7.42 .
1 N 2a 22 Fe 2b 3.21 .
1 N 2a 23 Fe 2a 1.92 .
1 N 2a 24 Fe 2a 7.27 .
2 N 2a 3 N 2b 4.57 .
2 N 2a 4 N 2b 5.57 .
2 N 2a 5 Co 2a 3.92 .
2 N 2a 6 Co 2a 5.51 .
2 N 2a 7 Co 2b 6.17 .
2 N 2a 8 Co 2b 3.87 .
2 N 2a 9 Fe 2b 9.31 .
2 N 2a 10 Fe 2b 1.89 .
2 N 2a 11 Fe 2a 1.90 .
2 N 2a 12 Fe 2a 8.92 .
2 N 2a 13 Fe 2b 5.84 .
2 N 2a 14 Fe 2b 4.20 .
2 N 2a 15 Fe 2a 7.31 .
2 N 2a 16 Fe 2a 1.89 .
2 N 2a 17 Fe 2a 4.20 .
2 N 2a 18 Fe 2a 5.20 .
2 N 2a 19 Fe 2b 3.23 .
2 N 2a 20 Fe 2b 7.38 .
2 N 2a 21 Fe 2b 3.21 .
2 N 2a 22 Fe 2b 7.42 .
2 N 2a 23 Fe 2a 7.27 .
2 N 2a 24 Fe 2a 1.92 .
3 N 2b 4 N 2b 9.14 .
3 N 2b 5 Co 2a 7.38 .
3 N 2b 6 Co 2a 3.23 .
3 N 2b 7 Co 2b 1.86 .
3 N 2b 8 Co 2b 7.33 .
3 N 2b 9 Fe 2b 5.22 .
3 N 2b 10 Fe 2b 4.17 .
3 N 2b 11 Fe 2a 4.17 .
3 N 2b 12 Fe 2a 5.86 .
3 N 2b 13 Fe 2b 8.89 .
3 N 2b 14 Fe 2b 1.90 .
3 N 2b 15 Fe 2a 3.85 .
3 N 2b 16 Fe 2a 6.19 .
3 N 2b 17 Fe 2a 1.89 .
3 N 2b 18 Fe 2a 9.29 .
3 N 2b 19 Fe 2b 5.51 .
3 N 2b 20 Fe 2b 3.92 .
3 N 2b 21 Fe 2b 1.93 .
3 N 2b 22 Fe 2b 7.26 .
3 N 2b 23 Fe 2a 7.41 .
3 N 2b 24 Fe 2a 3.21 .
4 N 2b 5 Co 2a 3.23 .
4 N 2b 6 Co 2a 7.38 .
4 N 2b 7 Co 2b 7.33 .
4 N 2b 8 Co 2b 1.86 .
4 N 2b 9 Fe 2b 4.17 .
4 N 2b 10 Fe 2b 5.22 .
4 N 2b 11 Fe 2a 5.86 .
4 N 2b 12 Fe 2a 4.17 .
4 N 2b 13 Fe 2b 1.90 .
4 N 2b 14 Fe 2b 8.89 .
4 N 2b 15 Fe 2a 6.19 .
4 N 2b 16 Fe 2a 3.85 .
4 N 2b 17 Fe 2a 9.29 .
4 N 2b 18 Fe 2a 1.89 .
4 N 2b 19 Fe 2b 3.92 .
4 N 2b 20 Fe 2b 5.51 .
4 N 2b 21 Fe 2b 7.26 .
4 N 2b 22 Fe 2b 1.93 .
4 N 2b 23 Fe 2a 3.21 .
4 N 2b 24 Fe 2a 7.41 .
5 Co 2a 6 Co 2a 9.14 .
5 Co 2a 7 Co 2b 9.08 .
5 Co 2a 8 Co 2b 2.68 .
5 Co 2a 9 Fe 2b 5.84 .
5 Co 2a 10 Fe 2b 4.34 .
5 Co 2a 11 Fe 2a 3.41 .
5 Co 2a 12 Fe 2a 5.84 .
5 Co 2a 13 Fe 2b 2.58 .
5 Co 2a 14 Fe 2b 7.67 .
5 Co 2a 15 Fe 2a 7.39 .
5 Co 2a 16 Fe 2a 2.45 .
5 Co 2a 17 Fe 2a 7.18 .
5 Co 2a 18 Fe 2a 2.59 .
5 Co 2a 19 Fe 2b 2.49 .
5 Co 2a 20 Fe 2b 7.79 .
5 Co 2a 21 Fe 2b 5.53 .
5 Co 2a 22 Fe 2b 4.60 .
5 Co 2a 23 Fe 2a 3.59 .
5 Co 2a 24 Fe 2a 5.68 .
6 Co 2a 7 Co 2b 2.68 .
6 Co 2a 8 Co 2b 9.08 .
6 Co 2a 9 Fe 2b 4.34 .
6 Co 2a 10 Fe 2b 5.84 .
6 Co 2a 11 Fe 2a 5.84 .
6 Co 2a 12 Fe 2a 3.41 .
6 Co 2a 13 Fe 2b 7.67 .
6 Co 2a 14 Fe 2b 2.58 .
6 Co 2a 15 Fe 2a 2.45 .
6 Co 2a 16 Fe 2a 7.39 .
6 Co 2a 17 Fe 2a 2.59 .
6 Co 2a 18 Fe 2a 7.18 .
6 Co 2a 19 Fe 2b 7.79 .
6 Co 2a 20 Fe 2b 2.49 .
6 Co 2a 21 Fe 2b 4.60 .
6 Co 2a 22 Fe 2b 5.53 .
6 Co 2a 23 Fe 2a 5.68 .
6 Co 2a 24 Fe 2a 3.59 .
7 Co 2b 8 Co 2b 9.14 .
7 Co 2b 9 Fe 2b 3.36 .
7 Co 2b 10 Fe 2b 5.90 .
7 Co 2b 11 Fe 2a 5.90 .
7 Co 2b 12 Fe 2a 4.29 .
7 Co 2b 13 Fe 2b 7.13 .
7 Co 2b 14 Fe 2b 2.62 .
7 Co 2b 15 Fe 2a 2.41 .
7 Co 2b 16 Fe 2a 7.91 .
7 Co 2b 17 Fe 2a 2.62 .
7 Co 2b 18 Fe 2a 7.61 .
7 Co 2b 19 Fe 2b 7.37 .
7 Co 2b 20 Fe 2b 2.46 .
7 Co 2b 21 Fe 2b 3.80 .
7 Co 2b 22 Fe 2b 5.48 .
7 Co 2b 23 Fe 2a 5.62 .
7 Co 2b 24 Fe 2a 4.52 .
8 Co 2b 9 Fe 2b 5.90 .
8 Co 2b 10 Fe 2b 3.36 .
8 Co 2b 11 Fe 2a 4.29 .
8 Co 2b 12 Fe 2a 5.90 .
8 Co 2b 13 Fe 2b 2.62 .
8 Co 2b 14 Fe 2b 7.13 .
8 Co 2b 15 Fe 2a 7.91 .
8 Co 2b 16 Fe 2a 2.41 .
8 Co 2b 17 Fe 2a 7.61 .
8 Co 2b 18 Fe 2a 2.62 .
8 Co 2b 19 Fe 2b 2.46 .
8 Co 2b 20 Fe 2b 7.37 .
8 Co 2b 21 Fe 2b 5.48 .
8 Co 2b 22 Fe 2b 3.80 .
8 Co 2b 23 Fe 2a 4.52 .
8 Co 2b 24 Fe 2a 5.62 .
9 Fe 2b 10 Fe 2b 9.14 .
9 Fe 2b 11 Fe 2a 9.14 .
9 Fe 2b 12 Fe 2a 2.67 .
9 Fe 2b 13 Fe 2b 3.77 .
9 Fe 2b 14 Fe 2b 5.50 .
9 Fe 2b 15 Fe 2a 2.65 .
9 Fe 2b 16 Fe 2a 7.56 .
9 Fe 2b 17 Fe 2a 5.51 .
9 Fe 2b 18 Fe 2a 4.62 .
9 Fe 2b 19 Fe 2b 7.15 .
9 Fe 2b 20 Fe 2b 2.61 .
9 Fe 2b 21 Fe 2b 7.15 .
9 Fe 2b 22 Fe 2b 2.60 .
9 Fe 2b 23 Fe 2a 2.71 .
9 Fe 2b 24 Fe 2a 7.49 .
10 Fe 2b 11 Fe 2a 2.67 .
10 Fe 2b 12 Fe 2a 9.14 .
10 Fe 2b 13 Fe 2b 5.50 .
10 Fe 2b 14 Fe 2b 3.77 .
10 Fe 2b 15 Fe 2a 7.56 .
10 Fe 2b 16 Fe 2a 2.65 .
10 Fe 2b 17 Fe 2a 4.62 .
10 Fe 2b 18 Fe 2a 5.51 .
10 Fe 2b 19 Fe 2b 2.61 .
10 Fe 2b 20 Fe 2b 7.15 .
10 Fe 2b 21 Fe 2b 2.60 .
10 Fe 2b 22 Fe 2b 7.15 .
10 Fe 2b 23 Fe 2a 7.49 .
10 Fe 2b 24 Fe 2a 2.71 .
11 Fe 2a 12 Fe 2a 9.14 .
11 Fe 2a 13 Fe 2b 5.50 .
11 Fe 2a 14 Fe 2b 4.63 .
11 Fe 2a 15 Fe 2a 7.08 .
11 Fe 2a 16 Fe 2a 2.66 .
11 Fe 2a 17 Fe 2a 3.77 .
11 Fe 2a 18 Fe 2a 5.51 .
11 Fe 2a 19 Fe 2b 2.60 .
11 Fe 2a 20 Fe 2b 7.64 .
11 Fe 2a 21 Fe 2b 2.60 .
11 Fe 2a 22 Fe 2b 7.64 .
11 Fe 2a 23 Fe 2a 7.00 .
11 Fe 2a 24 Fe 2a 2.71 .
12 Fe 2a 13 Fe 2b 4.63 .
12 Fe 2a 14 Fe 2b 5.50 .
12 Fe 2a 15 Fe 2a 2.66 .
12 Fe 2a 16 Fe 2a 7.08 .
12 Fe 2a 17 Fe 2a 5.51 .
12 Fe 2a 18 Fe 2a 3.77 .
12 Fe 2a 19 Fe 2b 7.64 .
12 Fe 2a 20 Fe 2b 2.60 .
12 Fe 2a 21 Fe 2b 7.64 .
12 Fe 2a 22 Fe 2b 2.60 .
12 Fe 2a 23 Fe 2a 2.71 .
12 Fe 2a 24 Fe 2a 7.00 .
13 Fe 2b 14 Fe 2b 9.14 .
13 Fe 2b 15 Fe 2a 5.95 .
13 Fe 2b 16 Fe 2a 4.25 .
13 Fe 2b 17 Fe 2a 9.13 .
13 Fe 2b 18 Fe 2a 2.67 .
13 Fe 2b 19 Fe 2b 3.38 .
13 Fe 2b 20 Fe 2b 5.88 .
13 Fe 2b 21 Fe 2b 6.95 .
13 Fe 2b 22 Fe 2b 2.75 .
13 Fe 2b 23 Fe 2a 2.63 .
13 Fe 2b 24 Fe 2a 7.59 .
14 Fe 2b 15 Fe 2a 4.25 .
14 Fe 2b 16 Fe 2a 5.95 .
14 Fe 2b 17 Fe 2a 2.67 .
14 Fe 2b 18 Fe 2a 9.13 .
14 Fe 2b 19 Fe 2b 5.88 .
14 Fe 2b 20 Fe 2b 3.38 .
14 Fe 2b 21 Fe 2b 2.75 .
14 Fe 2b 22 Fe 2b 6.95 .
14 Fe 2b 23 Fe 2a 7.59 .
14 Fe 2b 24 Fe 2a 2.63 .
15 Fe 2a 16 Fe 2a 9.14 .
15 Fe 2a 17 Fe 2a 3.31 .
15 Fe 2a 18 Fe 2a 5.94 .
15 Fe 2a 19 Fe 2b 9.06 .
15 Fe 2a 20 Fe 2b 2.68 .
15 Fe 2a 21 Fe 2b 5.61 .
15 Fe 2a 22 Fe 2b 4.53 .
15 Fe 2a 23 Fe 2a 3.81 .
15 Fe 2a 24 Fe 2a 5.47 .
16 Fe 2a 17 Fe 2a 5.94 .
16 Fe 2a 18 Fe 2a 3.31 .
16 Fe 2a 19 Fe 2b 2.68 .
16 Fe 2a 20 Fe 2b 9.06 .
16 Fe 2a 21 Fe 2b 4.53 .
16 Fe 2a 22 Fe 2b 5.61 .
16 Fe 2a 23 Fe 2a 5.47 .
16 Fe 2a 24 Fe 2a 3.81 .
17 Fe 2a 18 Fe 2a 9.14 .
17 Fe 2a 19 Fe 2b 5.86 .
17 Fe 2a 20 Fe 2b 4.32 .
17 Fe 2a 21 Fe 2b 2.73 .
17 Fe 2a 22 Fe 2b 7.46 .
17 Fe 2a 23 Fe 2a 7.12 .
17 Fe 2a 24 Fe 2a 2.63 .
18 Fe 2a 19 Fe 2b 4.32 .
18 Fe 2a 20 Fe 2b 5.86 .
18 Fe 2a 21 Fe 2b 7.46 .
18 Fe 2a 22 Fe 2b 2.73 .
18 Fe 2a 23 Fe 2a 2.63 .
18 Fe 2a 24 Fe 2a 7.12 .
19 Fe 2b 20 Fe 2b 9.14 .
19 Fe 2b 21 Fe 2b 3.57 .
19 Fe 2b 22 Fe 2b 5.69 .
19 Fe 2b 23 Fe 2a 5.54 .
19 Fe 2b 24 Fe 2a 4.59 .
20 Fe 2b 21 Fe 2b 5.69 .
20 Fe 2b 22 Fe 2b 3.57 .
20 Fe 2b 23 Fe 2a 4.59 .
20 Fe 2b 24 Fe 2a 5.54 .
21 Fe 2b 22 Fe 2b 9.14 .
21 Fe 2b 23 Fe 2a 8.99 .
21 Fe 2b 24 Fe 2a 2.68 .
22 Fe 2b 23 Fe 2a 2.68 .
22 Fe 2b 24 Fe 2a 8.99 .
23 Fe 2a 24 Fe 2a 9.14 .
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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