Material:

Fe4CoN

ID:

MMD-447

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)

3.7570

b (Å)

3.7790

c (Å)

18.0385

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

256.105

Density (g/cm3)

7.685

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-11.0 meV/atom

Formation energy above hull

67.0 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

42.12 μB/cell

Averaged magnetic moment

1.75 μB/atom

Magnetic polarization, Js = μ0Ms

1.92 T (= 1527.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.66 MJ/m3 (= 1.05 meV/cell)

Magnetic anisotropy constant, Kb-c

0.58 MJ/m3 (= 0.93 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.08 MJ/m3 (= -0.12 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.48

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 0.00 . .
2 N 2a 0.000000 0.500000 0.500000 0.00 . .
3 N 2b 0.500000 0.000000 0.707160 -0.03 . .
4 N 2b 0.500000 0.500000 0.207160 -0.03 . .
5 Co 2a 0.000000 0.000000 0.305760 1.74 . .
6 Co 2a 0.000000 0.500000 0.805760 1.74 . .
7 Co 2a 0.000000 0.000000 0.896550 1.26 . .
8 Co 2a 0.000000 0.500000 0.396550 1.26 . .
9 Fe 2b 0.500000 0.000000 0.998280 1.86 . .
10 Fe 2b 0.500000 0.500000 0.498280 1.86 . .
11 Fe 2a 0.000000 0.000000 0.498720 1.92 . .
12 Fe 2a 0.000000 0.500000 0.998720 1.92 . .
13 Fe 2b 0.500000 0.000000 0.209250 1.95 . .
14 Fe 2b 0.500000 0.500000 0.709250 1.95 . .
15 Fe 2b 0.500000 0.000000 0.811700 2.00 . .
16 Fe 2b 0.500000 0.500000 0.311700 2.00 . .
17 Fe 2a 0.000000 0.000000 0.708260 1.86 . .
18 Fe 2a 0.000000 0.500000 0.208260 1.86 . .
19 Fe 2b 0.500000 0.000000 0.400410 2.51 . .
20 Fe 2b 0.500000 0.500000 0.900410 2.51 . .
21 Fe 2b 0.500000 0.000000 0.600150 2.38 . .
22 Fe 2b 0.500000 0.500000 0.100150 2.38 . .
23 Fe 2a 0.000000 0.000000 0.107730 2.39 . .
24 Fe 2a 0.000000 0.500000 0.607730 2.39 . .
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 2b 5.61 .
1 N 2a 4 N 2b 4.59 .
1 N 2a 5 Co 2a 5.52 .
1 N 2a 6 Co 2a 3.98 .
1 N 2a 7 Co 2a 1.87 .
1 N 2a 8 Co 2a 7.40 .
1 N 2a 9 Fe 2b 1.88 .
1 N 2a 10 Fe 2b 9.37 .
1 N 2a 11 Fe 2a 9.00 .
1 N 2a 12 Fe 2a 1.89 .
1 N 2a 13 Fe 2b 4.22 .
1 N 2a 14 Fe 2b 5.88 .
1 N 2a 15 Fe 2b 3.88 .
1 N 2a 16 Fe 2b 6.22 .
1 N 2a 17 Fe 2a 5.26 .
1 N 2a 18 Fe 2a 4.21 .
1 N 2a 19 Fe 2b 7.46 .
1 N 2a 20 Fe 2b 3.21 .
1 N 2a 21 Fe 2b 7.45 .
1 N 2a 22 Fe 2b 3.22 .
1 N 2a 23 Fe 2a 1.94 .
1 N 2a 24 Fe 2a 7.32 .
2 N 2a 3 N 2b 4.59 .
2 N 2a 4 N 2b 5.61 .
2 N 2a 5 Co 2a 3.98 .
2 N 2a 6 Co 2a 5.52 .
2 N 2a 7 Co 2a 7.40 .
2 N 2a 8 Co 2a 1.87 .
2 N 2a 9 Fe 2b 9.37 .
2 N 2a 10 Fe 2b 1.88 .
2 N 2a 11 Fe 2a 1.89 .
2 N 2a 12 Fe 2a 9.00 .
2 N 2a 13 Fe 2b 5.88 .
2 N 2a 14 Fe 2b 4.22 .
2 N 2a 15 Fe 2b 6.22 .
2 N 2a 16 Fe 2b 3.88 .
2 N 2a 17 Fe 2a 4.21 .
2 N 2a 18 Fe 2a 5.26 .
2 N 2a 19 Fe 2b 3.21 .
2 N 2a 20 Fe 2b 7.46 .
2 N 2a 21 Fe 2b 3.22 .
2 N 2a 22 Fe 2b 7.45 .
2 N 2a 23 Fe 2a 7.32 .
2 N 2a 24 Fe 2a 1.94 .
3 N 2b 4 N 2b 9.22 .
3 N 2b 5 Co 2a 7.48 .
3 N 2b 6 Co 2a 3.20 .
3 N 2b 7 Co 2a 3.90 .
3 N 2b 8 Co 2a 6.20 .
3 N 2b 9 Fe 2b 5.25 .
3 N 2b 10 Fe 2b 4.22 .
3 N 2b 11 Fe 2a 4.20 .
3 N 2b 12 Fe 2a 5.90 .
3 N 2b 13 Fe 2b 8.98 .
3 N 2b 14 Fe 2b 1.89 .
3 N 2b 15 Fe 2b 1.89 .
3 N 2b 16 Fe 2b 7.38 .
3 N 2b 17 Fe 2a 1.88 .
3 N 2b 18 Fe 2a 9.39 .
3 N 2b 19 Fe 2b 5.53 .
3 N 2b 20 Fe 2b 3.97 .
3 N 2b 21 Fe 2b 1.93 .
3 N 2b 22 Fe 2b 7.34 .
3 N 2b 23 Fe 2a 7.47 .
3 N 2b 24 Fe 2a 3.21 .
4 N 2b 5 Co 2a 3.20 .
4 N 2b 6 Co 2a 7.48 .
4 N 2b 7 Co 2a 6.20 .
4 N 2b 8 Co 2a 3.90 .
4 N 2b 9 Fe 2b 4.22 .
4 N 2b 10 Fe 2b 5.25 .
4 N 2b 11 Fe 2a 5.90 .
4 N 2b 12 Fe 2a 4.20 .
4 N 2b 13 Fe 2b 1.89 .
4 N 2b 14 Fe 2b 8.98 .
4 N 2b 15 Fe 2b 7.38 .
4 N 2b 16 Fe 2b 1.89 .
4 N 2b 17 Fe 2a 9.39 .
4 N 2b 18 Fe 2a 1.88 .
4 N 2b 19 Fe 2b 3.97 .
4 N 2b 20 Fe 2b 5.53 .
4 N 2b 21 Fe 2b 7.34 .
4 N 2b 22 Fe 2b 1.93 .
4 N 2b 23 Fe 2a 3.21 .
4 N 2b 24 Fe 2a 7.47 .
5 Co 2a 6 Co 2a 9.22 .
5 Co 2a 7 Co 2a 7.38 .
5 Co 2a 8 Co 2a 2.50 .
5 Co 2a 9 Fe 2b 5.86 .
5 Co 2a 10 Fe 2b 4.38 .
5 Co 2a 11 Fe 2a 3.48 .
5 Co 2a 12 Fe 2a 5.85 .
5 Co 2a 13 Fe 2b 2.56 .
5 Co 2a 14 Fe 2b 7.75 .
5 Co 2a 15 Fe 2b 9.11 .
5 Co 2a 16 Fe 2b 2.67 .
5 Co 2a 17 Fe 2a 7.26 .
5 Co 2a 18 Fe 2a 2.58 .
5 Co 2a 19 Fe 2b 2.54 .
5 Co 2a 20 Fe 2b 7.78 .
5 Co 2a 21 Fe 2b 5.63 .
5 Co 2a 22 Fe 2b 4.57 .
5 Co 2a 23 Fe 2a 3.57 .
5 Co 2a 24 Fe 2a 5.77 .
6 Co 2a 7 Co 2a 2.50 .
6 Co 2a 8 Co 2a 7.38 .
6 Co 2a 9 Fe 2b 4.38 .
6 Co 2a 10 Fe 2b 5.86 .
6 Co 2a 11 Fe 2a 5.85 .
6 Co 2a 12 Fe 2a 3.48 .
6 Co 2a 13 Fe 2b 7.75 .
6 Co 2a 14 Fe 2b 2.56 .
6 Co 2a 15 Fe 2b 2.67 .
6 Co 2a 16 Fe 2b 9.11 .
6 Co 2a 17 Fe 2a 2.58 .
6 Co 2a 18 Fe 2a 7.26 .
6 Co 2a 19 Fe 2b 7.78 .
6 Co 2a 20 Fe 2b 2.54 .
6 Co 2a 21 Fe 2b 4.57 .
6 Co 2a 22 Fe 2b 5.63 .
6 Co 2a 23 Fe 2a 5.77 .
6 Co 2a 24 Fe 2a 3.57 .
7 Co 2a 8 Co 2a 9.22 .
7 Co 2a 9 Fe 2b 2.63 .
7 Co 2a 10 Fe 2b 7.66 .
7 Co 2a 11 Fe 2a 7.18 .
7 Co 2a 12 Fe 2a 2.64 .
7 Co 2a 13 Fe 2b 5.95 .
7 Co 2a 14 Fe 2b 4.30 .
7 Co 2a 15 Fe 2b 2.42 .
7 Co 2a 16 Fe 2b 7.95 .
7 Co 2a 17 Fe 2a 3.40 .
7 Co 2a 18 Fe 2a 5.93 .
7 Co 2a 19 Fe 2b 9.14 .
7 Co 2a 20 Fe 2b 2.67 .
7 Co 2a 21 Fe 2b 5.67 .
7 Co 2a 22 Fe 2b 4.54 .
7 Co 2a 23 Fe 2a 3.81 .
7 Co 2a 24 Fe 2a 5.54 .
8 Co 2a 9 Fe 2b 7.66 .
8 Co 2a 10 Fe 2b 2.63 .
8 Co 2a 11 Fe 2a 2.64 .
8 Co 2a 12 Fe 2a 7.18 .
8 Co 2a 13 Fe 2b 4.30 .
8 Co 2a 14 Fe 2b 5.95 .
8 Co 2a 15 Fe 2b 7.95 .
8 Co 2a 16 Fe 2b 2.42 .
8 Co 2a 17 Fe 2a 5.93 .
8 Co 2a 18 Fe 2a 3.40 .
8 Co 2a 19 Fe 2b 2.67 .
8 Co 2a 20 Fe 2b 9.14 .
8 Co 2a 21 Fe 2b 4.54 .
8 Co 2a 22 Fe 2b 5.67 .
8 Co 2a 23 Fe 2a 5.54 .
8 Co 2a 24 Fe 2a 3.81 .
9 Fe 2b 10 Fe 2b 9.22 .
9 Fe 2b 11 Fe 2a 9.21 .
9 Fe 2b 12 Fe 2a 2.66 .
9 Fe 2b 13 Fe 2b 3.81 .
9 Fe 2b 14 Fe 2b 5.55 .
9 Fe 2b 15 Fe 2b 3.37 .
9 Fe 2b 16 Fe 2b 5.96 .
9 Fe 2b 17 Fe 2a 5.56 .
9 Fe 2b 18 Fe 2a 4.63 .
9 Fe 2b 19 Fe 2b 7.25 .
9 Fe 2b 20 Fe 2b 2.59 .
9 Fe 2b 21 Fe 2b 7.18 .
9 Fe 2b 22 Fe 2b 2.64 .
9 Fe 2b 23 Fe 2a 2.73 .
9 Fe 2b 24 Fe 2a 7.53 .
10 Fe 2b 11 Fe 2a 2.66 .
10 Fe 2b 12 Fe 2a 9.21 .
10 Fe 2b 13 Fe 2b 5.55 .
10 Fe 2b 14 Fe 2b 3.81 .
10 Fe 2b 15 Fe 2b 5.96 .
10 Fe 2b 16 Fe 2b 3.37 .
10 Fe 2b 17 Fe 2a 4.63 .
10 Fe 2b 18 Fe 2a 5.56 .
10 Fe 2b 19 Fe 2b 2.59 .
10 Fe 2b 20 Fe 2b 7.25 .
10 Fe 2b 21 Fe 2b 2.64 .
10 Fe 2b 22 Fe 2b 7.18 .
10 Fe 2b 23 Fe 2a 7.53 .
10 Fe 2b 24 Fe 2a 2.73 .
11 Fe 2a 12 Fe 2a 9.22 .
11 Fe 2a 13 Fe 2b 5.55 .
11 Fe 2a 14 Fe 2b 4.64 .
11 Fe 2a 15 Fe 2b 5.95 .
11 Fe 2a 16 Fe 2b 4.30 .
11 Fe 2a 17 Fe 2a 3.78 .
11 Fe 2a 18 Fe 2a 5.57 .
11 Fe 2a 19 Fe 2b 2.58 .
11 Fe 2a 20 Fe 2b 7.72 .
11 Fe 2a 21 Fe 2b 2.62 .
11 Fe 2a 22 Fe 2b 7.67 .
11 Fe 2a 23 Fe 2a 7.05 .
11 Fe 2a 24 Fe 2a 2.73 .
12 Fe 2a 13 Fe 2b 4.64 .
12 Fe 2a 14 Fe 2b 5.55 .
12 Fe 2a 15 Fe 2b 4.30 .
12 Fe 2a 16 Fe 2b 5.95 .
12 Fe 2a 17 Fe 2a 5.57 .
12 Fe 2a 18 Fe 2a 3.78 .
12 Fe 2a 19 Fe 2b 7.72 .
12 Fe 2a 20 Fe 2b 2.58 .
12 Fe 2a 21 Fe 2b 7.67 .
12 Fe 2a 22 Fe 2b 2.62 .
12 Fe 2a 23 Fe 2a 2.73 .
12 Fe 2a 24 Fe 2a 7.05 .
13 Fe 2b 14 Fe 2b 9.22 .
13 Fe 2b 15 Fe 2b 7.17 .
13 Fe 2b 16 Fe 2b 2.64 .
13 Fe 2b 17 Fe 2a 9.20 .
13 Fe 2b 18 Fe 2a 2.66 .
13 Fe 2b 19 Fe 2b 3.45 .
13 Fe 2b 20 Fe 2b 5.88 .
13 Fe 2b 21 Fe 2b 7.05 .
13 Fe 2b 22 Fe 2b 2.73 .
13 Fe 2b 23 Fe 2a 2.62 .
13 Fe 2b 24 Fe 2a 7.67 .
14 Fe 2b 15 Fe 2b 2.64 .
14 Fe 2b 16 Fe 2b 7.17 .
14 Fe 2b 17 Fe 2a 2.66 .
14 Fe 2b 18 Fe 2a 9.20 .
14 Fe 2b 19 Fe 2b 5.88 .
14 Fe 2b 20 Fe 2b 3.45 .
14 Fe 2b 21 Fe 2b 2.73 .
14 Fe 2b 22 Fe 2b 7.05 .
14 Fe 2b 23 Fe 2a 7.67 .
14 Fe 2b 24 Fe 2a 2.62 .
15 Fe 2b 16 Fe 2b 9.22 .
15 Fe 2b 17 Fe 2a 2.65 .
15 Fe 2b 18 Fe 2a 7.63 .
15 Fe 2b 19 Fe 2b 7.42 .
15 Fe 2b 20 Fe 2b 2.48 .
15 Fe 2b 21 Fe 2b 3.82 .
15 Fe 2b 22 Fe 2b 5.54 .
15 Fe 2b 23 Fe 2a 5.66 .
15 Fe 2b 24 Fe 2a 4.54 .
16 Fe 2b 17 Fe 2a 7.63 .
16 Fe 2b 18 Fe 2a 2.65 .
16 Fe 2b 19 Fe 2b 2.48 .
16 Fe 2b 20 Fe 2b 7.42 .
16 Fe 2b 21 Fe 2b 5.54 .
16 Fe 2b 22 Fe 2b 3.82 .
16 Fe 2b 23 Fe 2a 4.54 .
16 Fe 2b 24 Fe 2a 5.66 .
17 Fe 2a 18 Fe 2a 9.22 .
17 Fe 2a 19 Fe 2b 5.86 .
17 Fe 2a 20 Fe 2b 4.37 .
17 Fe 2a 21 Fe 2b 2.71 .
17 Fe 2a 22 Fe 2b 7.55 .
17 Fe 2a 23 Fe 2a 7.21 .
17 Fe 2a 24 Fe 2a 2.62 .
18 Fe 2a 19 Fe 2b 4.37 .
18 Fe 2a 20 Fe 2b 5.86 .
18 Fe 2a 21 Fe 2b 7.55 .
18 Fe 2a 22 Fe 2b 2.71 .
18 Fe 2a 23 Fe 2a 2.62 .
18 Fe 2a 24 Fe 2a 7.21 .
19 Fe 2b 20 Fe 2b 9.22 .
19 Fe 2b 21 Fe 2b 3.60 .
19 Fe 2b 22 Fe 2b 5.74 .
19 Fe 2b 23 Fe 2a 5.60 .
19 Fe 2b 24 Fe 2a 4.59 .
20 Fe 2b 21 Fe 2b 5.74 .
20 Fe 2b 22 Fe 2b 3.60 .
20 Fe 2b 23 Fe 2a 4.59 .
20 Fe 2b 24 Fe 2a 5.60 .
21 Fe 2b 22 Fe 2b 9.22 .
21 Fe 2b 23 Fe 2a 9.08 .
21 Fe 2b 24 Fe 2a 2.67 .
22 Fe 2b 23 Fe 2a 2.67 .
22 Fe 2b 24 Fe 2a 9.08 .
23 Fe 2a 24 Fe 2a 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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