Material:

Fe4CoN

ID:

MMD-444

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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

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

6

Structure search

AGA search

Lattice parameters:

a (Å)

3.7750

b (Å)

18.0364

c (Å)

3.7580

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

255.873

Density (g/cm3)

7.692

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-15.0 meV/atom

Formation energy above hull

63.0 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

42.33 μB/cell

Averaged magnetic moment

1.76 μB/atom

Magnetic polarization, Js = μ0Ms

1.93 T (= 1535.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.51 MJ/m3 (= -0.81 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.89 MJ/m3 (= -1.42 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.38 MJ/m3 (= -0.61 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.41

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4c 0.000000 0.853380 0.250000 0.00 . .
2 N 4c 0.000000 0.146620 0.750000 0.00 . .
3 N 4c 0.500000 0.353380 0.250000 0.00 . .
4 N 4c 0.500000 0.646620 0.750000 0.00 . .
5 Co 4c 0.000000 0.956520 0.250000 1.24 . .
6 Co 4c 0.000000 0.043480 0.750000 1.24 . .
7 Co 4c 0.500000 0.456520 0.250000 1.24 . .
8 Co 4c 0.500000 0.543480 0.750000 1.24 . .
9 Fe 4c 0.000000 0.145610 0.250000 1.84 . .
10 Fe 4c 0.000000 0.854390 0.750000 1.84 . .
11 Fe 4c 0.500000 0.645610 0.250000 1.84 . .
12 Fe 4c 0.500000 0.354390 0.750000 1.84 . .
13 Fe 4c 0.000000 0.354990 0.250000 1.92 . .
14 Fe 4c 0.000000 0.645010 0.750000 1.92 . .
15 Fe 4c 0.500000 0.854990 0.250000 1.92 . .
16 Fe 4c 0.500000 0.145010 0.750000 1.92 . .
17 Fe 4c 0.000000 0.547560 0.250000 2.55 . .
18 Fe 4c 0.000000 0.452440 0.750000 2.55 . .
19 Fe 4c 0.500000 0.047560 0.250000 2.55 . .
20 Fe 4c 0.500000 0.952440 0.750000 2.55 . .
21 Fe 4c 0.000000 0.745560 0.250000 2.39 . .
22 Fe 4c 0.000000 0.254440 0.750000 2.39 . .
23 Fe 4c 0.500000 0.245560 0.250000 2.39 . .
24 Fe 4c 0.500000 0.754440 0.750000 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 4c 2 N 4c 5.61 .
1 N 4c 3 N 4c 9.21 .
1 N 4c 4 N 4c 4.58 .
1 N 4c 5 Co 4c 1.86 .
1 N 4c 6 Co 4c 3.91 .
1 N 4c 7 Co 4c 7.40 .
1 N 4c 8 Co 4c 6.19 .
1 N 4c 9 Fe 4c 5.27 .
1 N 4c 10 Fe 4c 1.88 .
1 N 4c 11 Fe 4c 4.20 .
1 N 4c 12 Fe 4c 9.39 .
1 N 4c 13 Fe 4c 8.99 .
1 N 4c 14 Fe 4c 4.20 .
1 N 4c 15 Fe 4c 1.89 .
1 N 4c 16 Fe 4c 5.90 .
1 N 4c 17 Fe 4c 5.52 .
1 N 4c 18 Fe 4c 7.47 .
1 N 4c 19 Fe 4c 3.98 .
1 N 4c 20 Fe 4c 3.21 .
1 N 4c 21 Fe 4c 1.94 .
1 N 4c 22 Fe 4c 7.47 .
1 N 4c 23 Fe 4c 7.32 .
1 N 4c 24 Fe 4c 3.21 .
2 N 4c 3 N 4c 4.58 .
2 N 4c 4 N 4c 9.21 .
2 N 4c 5 Co 4c 3.91 .
2 N 4c 6 Co 4c 1.86 .
2 N 4c 7 Co 4c 6.19 .
2 N 4c 8 Co 4c 7.40 .
2 N 4c 9 Fe 4c 1.88 .
2 N 4c 10 Fe 4c 5.27 .
2 N 4c 11 Fe 4c 9.39 .
2 N 4c 12 Fe 4c 4.20 .
2 N 4c 13 Fe 4c 4.20 .
2 N 4c 14 Fe 4c 8.99 .
2 N 4c 15 Fe 4c 5.90 .
2 N 4c 16 Fe 4c 1.89 .
2 N 4c 17 Fe 4c 7.47 .
2 N 4c 18 Fe 4c 5.52 .
2 N 4c 19 Fe 4c 3.21 .
2 N 4c 20 Fe 4c 3.98 .
2 N 4c 21 Fe 4c 7.47 .
2 N 4c 22 Fe 4c 1.94 .
2 N 4c 23 Fe 4c 3.21 .
2 N 4c 24 Fe 4c 7.32 .
3 N 4c 4 N 4c 5.61 .
3 N 4c 5 Co 4c 7.40 .
3 N 4c 6 Co 4c 6.19 .
3 N 4c 7 Co 4c 1.86 .
3 N 4c 8 Co 4c 3.91 .
3 N 4c 9 Fe 4c 4.20 .
3 N 4c 10 Fe 4c 9.39 .
3 N 4c 11 Fe 4c 5.27 .
3 N 4c 12 Fe 4c 1.88 .
3 N 4c 13 Fe 4c 1.89 .
3 N 4c 14 Fe 4c 5.90 .
3 N 4c 15 Fe 4c 8.99 .
3 N 4c 16 Fe 4c 4.20 .
3 N 4c 17 Fe 4c 3.98 .
3 N 4c 18 Fe 4c 3.21 .
3 N 4c 19 Fe 4c 5.52 .
3 N 4c 20 Fe 4c 7.47 .
3 N 4c 21 Fe 4c 7.32 .
3 N 4c 22 Fe 4c 3.21 .
3 N 4c 23 Fe 4c 1.94 .
3 N 4c 24 Fe 4c 7.47 .
4 N 4c 5 Co 4c 6.19 .
4 N 4c 6 Co 4c 7.40 .
4 N 4c 7 Co 4c 3.91 .
4 N 4c 8 Co 4c 1.86 .
4 N 4c 9 Fe 4c 9.39 .
4 N 4c 10 Fe 4c 4.20 .
4 N 4c 11 Fe 4c 1.88 .
4 N 4c 12 Fe 4c 5.27 .
4 N 4c 13 Fe 4c 5.90 .
4 N 4c 14 Fe 4c 1.89 .
4 N 4c 15 Fe 4c 4.20 .
4 N 4c 16 Fe 4c 8.99 .
4 N 4c 17 Fe 4c 3.21 .
4 N 4c 18 Fe 4c 3.98 .
4 N 4c 19 Fe 4c 7.47 .
4 N 4c 20 Fe 4c 5.52 .
4 N 4c 21 Fe 4c 3.21 .
4 N 4c 22 Fe 4c 7.32 .
4 N 4c 23 Fe 4c 7.47 .
4 N 4c 24 Fe 4c 1.94 .
5 Co 4c 6 Co 4c 2.45 .
5 Co 4c 7 Co 4c 9.21 .
5 Co 4c 8 Co 4c 7.91 .
5 Co 4c 9 Fe 4c 3.41 .
5 Co 4c 10 Fe 4c 2.63 .
5 Co 4c 11 Fe 4c 5.92 .
5 Co 4c 12 Fe 4c 7.65 .
5 Co 4c 13 Fe 4c 7.19 .
5 Co 4c 14 Fe 4c 5.92 .
5 Co 4c 15 Fe 4c 2.63 .
5 Co 4c 16 Fe 4c 4.32 .
5 Co 4c 17 Fe 4c 7.38 .
5 Co 4c 18 Fe 4c 9.14 .
5 Co 4c 19 Fe 4c 2.50 .
5 Co 4c 20 Fe 4c 2.66 .
5 Co 4c 21 Fe 4c 3.80 .
5 Co 4c 22 Fe 4c 5.69 .
5 Co 4c 23 Fe 4c 5.54 .
5 Co 4c 24 Fe 4c 4.51 .
6 Co 4c 7 Co 4c 7.91 .
6 Co 4c 8 Co 4c 9.21 .
6 Co 4c 9 Fe 4c 2.63 .
6 Co 4c 10 Fe 4c 3.41 .
6 Co 4c 11 Fe 4c 7.65 .
6 Co 4c 12 Fe 4c 5.92 .
6 Co 4c 13 Fe 4c 5.92 .
6 Co 4c 14 Fe 4c 7.19 .
6 Co 4c 15 Fe 4c 4.32 .
6 Co 4c 16 Fe 4c 2.63 .
6 Co 4c 17 Fe 4c 9.14 .
6 Co 4c 18 Fe 4c 7.38 .
6 Co 4c 19 Fe 4c 2.66 .
6 Co 4c 20 Fe 4c 2.50 .
6 Co 4c 21 Fe 4c 5.69 .
6 Co 4c 22 Fe 4c 3.80 .
6 Co 4c 23 Fe 4c 4.51 .
6 Co 4c 24 Fe 4c 5.54 .
7 Co 4c 8 Co 4c 2.45 .
7 Co 4c 9 Fe 4c 5.92 .
7 Co 4c 10 Fe 4c 7.65 .
7 Co 4c 11 Fe 4c 3.41 .
7 Co 4c 12 Fe 4c 2.63 .
7 Co 4c 13 Fe 4c 2.63 .
7 Co 4c 14 Fe 4c 4.32 .
7 Co 4c 15 Fe 4c 7.19 .
7 Co 4c 16 Fe 4c 5.92 .
7 Co 4c 17 Fe 4c 2.50 .
7 Co 4c 18 Fe 4c 2.66 .
7 Co 4c 19 Fe 4c 7.38 .
7 Co 4c 20 Fe 4c 9.14 .
7 Co 4c 21 Fe 4c 5.54 .
7 Co 4c 22 Fe 4c 4.51 .
7 Co 4c 23 Fe 4c 3.80 .
7 Co 4c 24 Fe 4c 5.69 .
8 Co 4c 9 Fe 4c 7.65 .
8 Co 4c 10 Fe 4c 5.92 .
8 Co 4c 11 Fe 4c 2.63 .
8 Co 4c 12 Fe 4c 3.41 .
8 Co 4c 13 Fe 4c 4.32 .
8 Co 4c 14 Fe 4c 2.63 .
8 Co 4c 15 Fe 4c 5.92 .
8 Co 4c 16 Fe 4c 7.19 .
8 Co 4c 17 Fe 4c 2.66 .
8 Co 4c 18 Fe 4c 2.50 .
8 Co 4c 19 Fe 4c 9.14 .
8 Co 4c 20 Fe 4c 7.38 .
8 Co 4c 21 Fe 4c 4.51 .
8 Co 4c 22 Fe 4c 5.54 .
8 Co 4c 23 Fe 4c 5.69 .
8 Co 4c 24 Fe 4c 3.80 .
9 Fe 4c 10 Fe 4c 5.58 .
9 Fe 4c 11 Fe 4c 9.21 .
9 Fe 4c 12 Fe 4c 4.61 .
9 Fe 4c 13 Fe 4c 3.78 .
9 Fe 4c 14 Fe 4c 9.20 .
9 Fe 4c 15 Fe 4c 5.57 .
9 Fe 4c 16 Fe 4c 2.66 .
9 Fe 4c 17 Fe 4c 7.25 .
9 Fe 4c 18 Fe 4c 5.84 .
9 Fe 4c 19 Fe 4c 2.59 .
9 Fe 4c 20 Fe 4c 4.39 .
9 Fe 4c 21 Fe 4c 7.22 .
9 Fe 4c 22 Fe 4c 2.72 .
9 Fe 4c 23 Fe 4c 2.61 .
9 Fe 4c 24 Fe 4c 7.54 .
10 Fe 4c 11 Fe 4c 4.61 .
10 Fe 4c 12 Fe 4c 9.21 .
10 Fe 4c 13 Fe 4c 9.20 .
10 Fe 4c 14 Fe 4c 3.78 .
10 Fe 4c 15 Fe 4c 2.66 .
10 Fe 4c 16 Fe 4c 5.57 .
10 Fe 4c 17 Fe 4c 5.84 .
10 Fe 4c 18 Fe 4c 7.25 .
10 Fe 4c 19 Fe 4c 4.39 .
10 Fe 4c 20 Fe 4c 2.59 .
10 Fe 4c 21 Fe 4c 2.72 .
10 Fe 4c 22 Fe 4c 7.22 .
10 Fe 4c 23 Fe 4c 7.54 .
10 Fe 4c 24 Fe 4c 2.61 .
11 Fe 4c 12 Fe 4c 5.58 .
11 Fe 4c 13 Fe 4c 5.57 .
11 Fe 4c 14 Fe 4c 2.66 .
11 Fe 4c 15 Fe 4c 3.78 .
11 Fe 4c 16 Fe 4c 9.20 .
11 Fe 4c 17 Fe 4c 2.59 .
11 Fe 4c 18 Fe 4c 4.39 .
11 Fe 4c 19 Fe 4c 7.25 .
11 Fe 4c 20 Fe 4c 5.84 .
11 Fe 4c 21 Fe 4c 2.61 .
11 Fe 4c 22 Fe 4c 7.54 .
11 Fe 4c 23 Fe 4c 7.22 .
11 Fe 4c 24 Fe 4c 2.72 .
12 Fe 4c 13 Fe 4c 2.66 .
12 Fe 4c 14 Fe 4c 5.57 .
12 Fe 4c 15 Fe 4c 9.20 .
12 Fe 4c 16 Fe 4c 3.78 .
12 Fe 4c 17 Fe 4c 4.39 .
12 Fe 4c 18 Fe 4c 2.59 .
12 Fe 4c 19 Fe 4c 5.84 .
12 Fe 4c 20 Fe 4c 7.25 .
12 Fe 4c 21 Fe 4c 7.54 .
12 Fe 4c 22 Fe 4c 2.61 .
12 Fe 4c 23 Fe 4c 2.72 .
12 Fe 4c 24 Fe 4c 7.22 .
13 Fe 4c 14 Fe 4c 5.56 .
13 Fe 4c 15 Fe 4c 9.21 .
13 Fe 4c 16 Fe 4c 4.63 .
13 Fe 4c 17 Fe 4c 3.47 .
13 Fe 4c 18 Fe 4c 2.57 .
13 Fe 4c 19 Fe 4c 5.86 .
13 Fe 4c 20 Fe 4c 7.73 .
13 Fe 4c 21 Fe 4c 7.04 .
13 Fe 4c 22 Fe 4c 2.61 .
13 Fe 4c 23 Fe 4c 2.73 .
13 Fe 4c 24 Fe 4c 7.68 .
14 Fe 4c 15 Fe 4c 4.63 .
14 Fe 4c 16 Fe 4c 9.21 .
14 Fe 4c 17 Fe 4c 2.57 .
14 Fe 4c 18 Fe 4c 3.47 .
14 Fe 4c 19 Fe 4c 7.73 .
14 Fe 4c 20 Fe 4c 5.86 .
14 Fe 4c 21 Fe 4c 2.61 .
14 Fe 4c 22 Fe 4c 7.04 .
14 Fe 4c 23 Fe 4c 7.68 .
14 Fe 4c 24 Fe 4c 2.73 .
15 Fe 4c 16 Fe 4c 5.56 .
15 Fe 4c 17 Fe 4c 5.86 .
15 Fe 4c 18 Fe 4c 7.73 .
15 Fe 4c 19 Fe 4c 3.47 .
15 Fe 4c 20 Fe 4c 2.57 .
15 Fe 4c 21 Fe 4c 2.73 .
15 Fe 4c 22 Fe 4c 7.68 .
15 Fe 4c 23 Fe 4c 7.04 .
15 Fe 4c 24 Fe 4c 2.61 .
16 Fe 4c 17 Fe 4c 7.73 .
16 Fe 4c 18 Fe 4c 5.86 .
16 Fe 4c 19 Fe 4c 2.57 .
16 Fe 4c 20 Fe 4c 3.47 .
16 Fe 4c 21 Fe 4c 7.68 .
16 Fe 4c 22 Fe 4c 2.73 .
16 Fe 4c 23 Fe 4c 2.61 .
16 Fe 4c 24 Fe 4c 7.04 .
17 Fe 4c 18 Fe 4c 2.54 .
17 Fe 4c 19 Fe 4c 9.21 .
17 Fe 4c 20 Fe 4c 7.77 .
17 Fe 4c 21 Fe 4c 3.57 .
17 Fe 4c 22 Fe 4c 5.61 .
17 Fe 4c 23 Fe 4c 5.76 .
17 Fe 4c 24 Fe 4c 4.58 .
18 Fe 4c 19 Fe 4c 7.77 .
18 Fe 4c 20 Fe 4c 9.21 .
18 Fe 4c 21 Fe 4c 5.61 .
18 Fe 4c 22 Fe 4c 3.57 .
18 Fe 4c 23 Fe 4c 4.58 .
18 Fe 4c 24 Fe 4c 5.76 .
19 Fe 4c 20 Fe 4c 2.54 .
19 Fe 4c 21 Fe 4c 5.76 .
19 Fe 4c 22 Fe 4c 4.58 .
19 Fe 4c 23 Fe 4c 3.57 .
19 Fe 4c 24 Fe 4c 5.61 .
20 Fe 4c 21 Fe 4c 4.58 .
20 Fe 4c 22 Fe 4c 5.76 .
20 Fe 4c 23 Fe 4c 5.61 .
20 Fe 4c 24 Fe 4c 3.57 .
21 Fe 4c 22 Fe 4c 9.06 .
21 Fe 4c 23 Fe 4c 9.21 .
21 Fe 4c 24 Fe 4c 2.67 .
22 Fe 4c 23 Fe 4c 2.67 .
22 Fe 4c 24 Fe 4c 9.21 .
23 Fe 4c 24 Fe 4c 9.06 .
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, 4, 16) 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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