Material:

FeCo4N

ID:

MMD-423

Explore database:

Compounds with the same formula: FeCo4N (10 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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

FeCo4N

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

7

Structure search

AGA search

Lattice parameters:

a (Å)

3.6990

b (Å)

18.3121

c (Å)

3.7000

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

250.625

Density (g/cm3)

8.099

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

15.6 meV/atom

Formation energy above hull

59.9 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo4N

10 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

33.81 μB/cell

Averaged magnetic moment

1.41 μB/atom

Magnetic polarization, Js = μ0Ms

1.57 T (= 1249.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.17 MJ/m3 (= -0.26 meV/cell)

Magnetic anisotropy constant, Kb-c

0.13 MJ/m3 (= 0.20 meV/cell)

Magnetic anisotropy constant, Kb-a

0.29 MJ/m3 (= 0.46 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.29

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.000000 0.895990 0.000000 0.08 . .
2 N 4i 0.000000 0.104010 0.000000 0.08 . .
3 N 4i 0.500000 0.395990 0.000000 0.08 . .
4 N 4i 0.500000 0.604010 0.000000 0.08 . .
5 Co 4i 0.000000 0.206590 0.000000 1.41 . .
6 Co 4i 0.000000 0.793410 0.000000 1.41 . .
7 Co 4i 0.500000 0.706590 0.000000 1.41 . .
8 Co 4i 0.500000 0.293410 0.000000 1.41 . .
9 Co 4j 0.000000 0.896010 0.500000 1.22 . .
10 Co 4j 0.000000 0.103990 0.500000 1.22 . .
11 Co 4j 0.500000 0.396010 0.500000 1.22 . .
12 Co 4j 0.500000 0.603990 0.500000 1.22 . .
13 Co 4j 0.000000 0.292870 0.500000 1.78 . .
14 Co 4j 0.000000 0.707130 0.500000 1.78 . .
15 Co 4j 0.500000 0.792870 0.500000 1.78 . .
16 Co 4j 0.500000 0.207130 0.500000 1.78 . .
17 Co 4i 0.000000 0.604730 0.000000 1.21 . .
18 Co 4i 0.000000 0.395270 0.000000 1.21 . .
19 Co 4i 0.500000 0.104730 0.000000 1.21 . .
20 Co 4i 0.500000 0.895270 0.000000 1.21 . .
21 Fe 2c 0.500000 0.000000 0.500000 2.76 . .
22 Fe 2c 0.000000 0.500000 0.500000 2.76 . .
23 Fe 2a 0.000000 0.000000 0.000000 2.10 . .
24 Fe 2a 0.500000 0.500000 0.000000 2.10 . .
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 4i 2 N 4i 3.81 .
1 N 4i 3 N 4i 9.34 .
1 N 4i 4 N 4i 5.66 .
1 N 4i 5 Co 4i 5.69 .
1 N 4i 6 Co 4i 1.88 .
1 N 4i 7 Co 4i 3.93 .
1 N 4i 8 Co 4i 7.51 .
1 N 4i 9 Co 4j 1.85 .
1 N 4i 10 Co 4j 4.23 .
1 N 4i 11 Co 4j 9.52 .
1 N 4i 12 Co 4j 5.95 .
1 N 4i 13 Co 4j 7.50 .
1 N 4i 14 Co 4j 3.92 .
1 N 4i 15 Co 4j 3.23 .
1 N 4i 16 Co 4j 6.27 .
1 N 4i 17 Co 4i 5.33 .
1 N 4i 18 Co 4i 9.14 .
1 N 4i 19 Co 4i 4.25 .
1 N 4i 20 Co 4i 1.85 .
1 N 4i 21 Fe 2c 3.24 .
1 N 4i 22 Fe 2c 7.48 .
1 N 4i 23 Fe 2a 1.90 .
1 N 4i 24 Fe 2a 7.48 .
2 N 4i 3 N 4i 5.66 .
2 N 4i 4 N 4i 9.34 .
2 N 4i 5 Co 4i 1.88 .
2 N 4i 6 Co 4i 5.69 .
2 N 4i 7 Co 4i 7.51 .
2 N 4i 8 Co 4i 3.93 .
2 N 4i 9 Co 4j 4.23 .
2 N 4i 10 Co 4j 1.85 .
2 N 4i 11 Co 4j 5.95 .
2 N 4i 12 Co 4j 9.52 .
2 N 4i 13 Co 4j 3.92 .
2 N 4i 14 Co 4j 7.50 .
2 N 4i 15 Co 4j 6.27 .
2 N 4i 16 Co 4j 3.23 .
2 N 4i 17 Co 4i 9.14 .
2 N 4i 18 Co 4i 5.33 .
2 N 4i 19 Co 4i 1.85 .
2 N 4i 20 Co 4i 4.25 .
2 N 4i 21 Fe 2c 3.24 .
2 N 4i 22 Fe 2c 7.48 .
2 N 4i 23 Fe 2a 1.90 .
2 N 4i 24 Fe 2a 7.48 .
3 N 4i 4 N 4i 3.81 .
3 N 4i 5 Co 4i 3.93 .
3 N 4i 6 Co 4i 7.51 .
3 N 4i 7 Co 4i 5.69 .
3 N 4i 8 Co 4i 1.88 .
3 N 4i 9 Co 4j 9.52 .
3 N 4i 10 Co 4j 5.95 .
3 N 4i 11 Co 4j 1.85 .
3 N 4i 12 Co 4j 4.23 .
3 N 4i 13 Co 4j 3.23 .
3 N 4i 14 Co 4j 6.27 .
3 N 4i 15 Co 4j 7.50 .
3 N 4i 16 Co 4j 3.92 .
3 N 4i 17 Co 4i 4.25 .
3 N 4i 18 Co 4i 1.85 .
3 N 4i 19 Co 4i 5.33 .
3 N 4i 20 Co 4i 9.14 .
3 N 4i 21 Fe 2c 7.48 .
3 N 4i 22 Fe 2c 3.24 .
3 N 4i 23 Fe 2a 7.48 .
3 N 4i 24 Fe 2a 1.90 .
4 N 4i 5 Co 4i 7.51 .
4 N 4i 6 Co 4i 3.93 .
4 N 4i 7 Co 4i 1.88 .
4 N 4i 8 Co 4i 5.69 .
4 N 4i 9 Co 4j 5.95 .
4 N 4i 10 Co 4j 9.52 .
4 N 4i 11 Co 4j 4.23 .
4 N 4i 12 Co 4j 1.85 .
4 N 4i 13 Co 4j 6.27 .
4 N 4i 14 Co 4j 3.23 .
4 N 4i 15 Co 4j 3.92 .
4 N 4i 16 Co 4j 7.50 .
4 N 4i 17 Co 4i 1.85 .
4 N 4i 18 Co 4i 4.25 .
4 N 4i 19 Co 4i 9.14 .
4 N 4i 20 Co 4i 5.33 .
4 N 4i 21 Fe 2c 7.48 .
4 N 4i 22 Fe 2c 3.24 .
4 N 4i 23 Fe 2a 7.48 .
4 N 4i 24 Fe 2a 1.90 .
5 Co 4i 6 Co 4i 7.57 .
5 Co 4i 7 Co 4i 9.34 .
5 Co 4i 8 Co 4i 2.44 .
5 Co 4i 9 Co 4j 5.98 .
5 Co 4i 10 Co 4j 2.64 .
5 Co 4i 11 Co 4j 4.34 .
5 Co 4i 12 Co 4j 7.73 .
5 Co 4i 13 Co 4j 2.43 .
5 Co 4i 14 Co 4j 9.33 .
5 Co 4i 15 Co 4j 8.01 .
5 Co 4i 16 Co 4j 2.62 .
5 Co 4i 17 Co 4i 7.29 .
5 Co 4i 18 Co 4i 3.46 .
5 Co 4i 19 Co 4i 2.63 .
5 Co 4i 20 Co 4i 5.99 .
5 Co 4i 21 Fe 2c 4.60 .
5 Co 4i 22 Fe 2c 5.68 .
5 Co 4i 23 Fe 2a 3.78 .
5 Co 4i 24 Fe 2a 5.68 .
6 Co 4i 7 Co 4i 2.44 .
6 Co 4i 8 Co 4i 9.34 .
6 Co 4i 9 Co 4j 2.64 .
6 Co 4i 10 Co 4j 5.98 .
6 Co 4i 11 Co 4j 7.73 .
6 Co 4i 12 Co 4j 4.34 .
6 Co 4i 13 Co 4j 9.33 .
6 Co 4i 14 Co 4j 2.43 .
6 Co 4i 15 Co 4j 2.62 .
6 Co 4i 16 Co 4j 8.01 .
6 Co 4i 17 Co 4i 3.46 .
6 Co 4i 18 Co 4i 7.29 .
6 Co 4i 19 Co 4i 5.99 .
6 Co 4i 20 Co 4i 2.63 .
6 Co 4i 21 Fe 2c 4.60 .
6 Co 4i 22 Fe 2c 5.68 .
6 Co 4i 23 Fe 2a 3.78 .
6 Co 4i 24 Fe 2a 5.68 .
7 Co 4i 8 Co 4i 7.57 .
7 Co 4i 9 Co 4j 4.34 .
7 Co 4i 10 Co 4j 7.73 .
7 Co 4i 11 Co 4j 5.98 .
7 Co 4i 12 Co 4j 2.64 .
7 Co 4i 13 Co 4j 8.01 .
7 Co 4i 14 Co 4j 2.62 .
7 Co 4i 15 Co 4j 2.43 .
7 Co 4i 16 Co 4j 9.33 .
7 Co 4i 17 Co 4i 2.63 .
7 Co 4i 18 Co 4i 5.99 .
7 Co 4i 19 Co 4i 7.29 .
7 Co 4i 20 Co 4i 3.46 .
7 Co 4i 21 Fe 2c 5.68 .
7 Co 4i 22 Fe 2c 4.60 .
7 Co 4i 23 Fe 2a 5.68 .
7 Co 4i 24 Fe 2a 3.78 .
8 Co 4i 9 Co 4j 7.73 .
8 Co 4i 10 Co 4j 4.34 .
8 Co 4i 11 Co 4j 2.64 .
8 Co 4i 12 Co 4j 5.98 .
8 Co 4i 13 Co 4j 2.62 .
8 Co 4i 14 Co 4j 8.01 .
8 Co 4i 15 Co 4j 9.33 .
8 Co 4i 16 Co 4j 2.43 .
8 Co 4i 17 Co 4i 5.99 .
8 Co 4i 18 Co 4i 2.63 .
8 Co 4i 19 Co 4i 3.46 .
8 Co 4i 20 Co 4i 7.29 .
8 Co 4i 21 Fe 2c 5.68 .
8 Co 4i 22 Fe 2c 4.60 .
8 Co 4i 23 Fe 2a 5.68 .
8 Co 4i 24 Fe 2a 3.78 .
9 Co 4j 10 Co 4j 3.81 .
9 Co 4j 11 Co 4j 9.34 .
9 Co 4j 12 Co 4j 5.66 .
9 Co 4j 13 Co 4j 7.27 .
9 Co 4j 14 Co 4j 3.46 .
9 Co 4j 15 Co 4j 2.64 .
9 Co 4j 16 Co 4j 5.99 .
9 Co 4j 17 Co 4i 5.65 .
9 Co 4j 18 Co 4i 9.33 .
9 Co 4j 19 Co 4i 4.63 .
9 Co 4j 20 Co 4i 2.62 .
9 Co 4j 21 Fe 2c 2.65 .
9 Co 4j 22 Fe 2c 7.25 .
9 Co 4j 23 Fe 2a 2.65 .
9 Co 4j 24 Fe 2a 7.71 .
10 Co 4j 11 Co 4j 5.66 .
10 Co 4j 12 Co 4j 9.34 .
10 Co 4j 13 Co 4j 3.46 .
10 Co 4j 14 Co 4j 7.27 .
10 Co 4j 15 Co 4j 5.99 .
10 Co 4j 16 Co 4j 2.64 .
10 Co 4j 17 Co 4i 9.33 .
10 Co 4j 18 Co 4i 5.65 .
10 Co 4j 19 Co 4i 2.62 .
10 Co 4j 20 Co 4i 4.63 .
10 Co 4j 21 Fe 2c 2.65 .
10 Co 4j 22 Fe 2c 7.25 .
10 Co 4j 23 Fe 2a 2.65 .
10 Co 4j 24 Fe 2a 7.71 .
11 Co 4j 12 Co 4j 3.81 .
11 Co 4j 13 Co 4j 2.64 .
11 Co 4j 14 Co 4j 5.99 .
11 Co 4j 15 Co 4j 7.27 .
11 Co 4j 16 Co 4j 3.46 .
11 Co 4j 17 Co 4i 4.63 .
11 Co 4j 18 Co 4i 2.62 .
11 Co 4j 19 Co 4i 5.65 .
11 Co 4j 20 Co 4i 9.33 .
11 Co 4j 21 Fe 2c 7.25 .
11 Co 4j 22 Fe 2c 2.65 .
11 Co 4j 23 Fe 2a 7.71 .
11 Co 4j 24 Fe 2a 2.65 .
12 Co 4j 13 Co 4j 5.99 .
12 Co 4j 14 Co 4j 2.64 .
12 Co 4j 15 Co 4j 3.46 .
12 Co 4j 16 Co 4j 7.27 .
12 Co 4j 17 Co 4i 2.62 .
12 Co 4j 18 Co 4i 4.63 .
12 Co 4j 19 Co 4i 9.33 .
12 Co 4j 20 Co 4i 5.65 .
12 Co 4j 21 Fe 2c 7.25 .
12 Co 4j 22 Fe 2c 2.65 .
12 Co 4j 23 Fe 2a 7.71 .
12 Co 4j 24 Fe 2a 2.65 .
13 Co 4j 14 Co 4j 7.59 .
13 Co 4j 15 Co 4j 9.34 .
13 Co 4j 16 Co 4j 2.43 .
13 Co 4j 17 Co 4i 6.00 .
13 Co 4j 18 Co 4i 2.63 .
13 Co 4j 19 Co 4i 4.33 .
13 Co 4j 20 Co 4i 7.74 .
13 Co 4j 21 Fe 2c 5.67 .
13 Co 4j 22 Fe 2c 3.79 .
13 Co 4j 23 Fe 2a 5.67 .
13 Co 4j 24 Fe 2a 4.61 .
14 Co 4j 15 Co 4j 2.43 .
14 Co 4j 16 Co 4j 9.34 .
14 Co 4j 17 Co 4i 2.63 .
14 Co 4j 18 Co 4i 6.00 .
14 Co 4j 19 Co 4i 7.74 .
14 Co 4j 20 Co 4i 4.33 .
14 Co 4j 21 Fe 2c 5.67 .
14 Co 4j 22 Fe 2c 3.79 .
14 Co 4j 23 Fe 2a 5.67 .
14 Co 4j 24 Fe 2a 4.61 .
15 Co 4j 16 Co 4j 7.59 .
15 Co 4j 17 Co 4i 4.33 .
15 Co 4j 18 Co 4i 7.74 .
15 Co 4j 19 Co 4i 6.00 .
15 Co 4j 20 Co 4i 2.63 .
15 Co 4j 21 Fe 2c 3.79 .
15 Co 4j 22 Fe 2c 5.67 .
15 Co 4j 23 Fe 2a 4.61 .
15 Co 4j 24 Fe 2a 5.67 .
16 Co 4j 17 Co 4i 7.74 .
16 Co 4j 18 Co 4i 4.33 .
16 Co 4j 19 Co 4i 2.63 .
16 Co 4j 20 Co 4i 6.00 .
16 Co 4j 21 Fe 2c 3.79 .
16 Co 4j 22 Fe 2c 5.67 .
16 Co 4j 23 Fe 2a 4.61 .
16 Co 4j 24 Fe 2a 5.67 .
17 Co 4i 18 Co 4i 3.84 .
17 Co 4i 19 Co 4i 9.34 .
17 Co 4i 20 Co 4i 5.63 .
17 Co 4i 21 Fe 2c 7.70 .
17 Co 4i 22 Fe 2c 2.66 .
17 Co 4i 23 Fe 2a 7.24 .
17 Co 4i 24 Fe 2a 2.66 .
18 Co 4i 19 Co 4i 5.63 .
18 Co 4i 20 Co 4i 9.34 .
18 Co 4i 21 Fe 2c 7.70 .
18 Co 4i 22 Fe 2c 2.66 .
18 Co 4i 23 Fe 2a 7.24 .
18 Co 4i 24 Fe 2a 2.66 .
19 Co 4i 20 Co 4i 3.84 .
19 Co 4i 21 Fe 2c 2.66 .
19 Co 4i 22 Fe 2c 7.70 .
19 Co 4i 23 Fe 2a 2.66 .
19 Co 4i 24 Fe 2a 7.24 .
20 Co 4i 21 Fe 2c 2.66 .
20 Co 4i 22 Fe 2c 7.70 .
20 Co 4i 23 Fe 2a 2.66 .
20 Co 4i 24 Fe 2a 7.24 .
21 Fe 2c 22 Fe 2c 9.34 .
21 Fe 2c 23 Fe 2a 2.62 .
21 Fe 2c 24 Fe 2a 9.34 .
22 Fe 2c 23 Fe 2a 9.34 .
22 Fe 2c 24 Fe 2a 2.62 .
23 Fe 2a 24 Fe 2a 9.34 .
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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