Material:

FeCo4N

ID:

MMD-428

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)

18.0005

b (Å)

3.7670

c (Å)

3.6880

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

250.075

Density (g/cm3)

8.117

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

22.8 meV/atom

Formation energy above hull

67.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

33.31 μB/cell

Averaged magnetic moment

1.39 μB/atom

Magnetic polarization, Js = μ0Ms

1.55 T (= 1233.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.85 MJ/m3 (= -1.32 meV/cell)

Magnetic anisotropy constant, Kb-c

0.66 MJ/m3 (= 1.03 meV/cell)

Magnetic anisotropy constant, Kb-a

1.51 MJ/m3 (= 2.35 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.67

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.896010 0.000000 0.000000 0.05 . .
2 N 4i 0.103990 0.000000 0.000000 0.05 . .
3 N 4i 0.396010 0.500000 0.000000 0.05 . .
4 N 4i 0.603990 0.500000 0.000000 0.05 . .
5 Co 2c 0.500000 0.000000 0.500000 1.83 . .
6 Co 2c 0.000000 0.500000 0.500000 1.83 . .
7 Co 4i 0.207190 0.000000 0.000000 1.35 . .
8 Co 4i 0.792810 0.000000 0.000000 1.35 . .
9 Co 4i 0.707190 0.500000 0.000000 1.35 . .
10 Co 4i 0.292810 0.500000 0.000000 1.35 . .
11 Co 4j 0.899170 0.000000 0.500000 1.19 . .
12 Co 4j 0.100830 0.000000 0.500000 1.19 . .
13 Co 4j 0.399170 0.500000 0.500000 1.19 . .
14 Co 4j 0.600830 0.500000 0.500000 1.19 . .
15 Co 2a 0.000000 0.000000 0.000000 1.33 . .
16 Co 2a 0.500000 0.500000 0.000000 1.33 . .
17 Co 4j 0.294240 0.000000 0.500000 1.75 . .
18 Co 4j 0.705760 0.000000 0.500000 1.75 . .
19 Co 4j 0.794240 0.500000 0.500000 1.75 . .
20 Co 4j 0.205760 0.500000 0.500000 1.75 . .
21 Fe 4i 0.602270 0.000000 0.000000 2.13 . .
22 Fe 4i 0.397730 0.000000 0.000000 2.13 . .
23 Fe 4i 0.102270 0.500000 0.000000 2.13 . .
24 Fe 4i 0.897730 0.500000 0.000000 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 4i 2 N 4i 3.74 .
1 N 4i 3 N 4i 9.20 .
1 N 4i 4 N 4i 5.58 .
1 N 4i 5 Co 2c 7.36 .
1 N 4i 6 Co 2c 3.23 .
1 N 4i 7 Co 4i 5.60 .
1 N 4i 8 Co 4i 1.86 .
1 N 4i 9 Co 4i 3.89 .
1 N 4i 10 Co 4i 7.39 .
1 N 4i 11 Co 4j 1.84 .
1 N 4i 12 Co 4j 4.12 .
1 N 4i 13 Co 4j 9.32 .
1 N 4i 14 Co 4j 5.93 .
1 N 4i 15 Co 2a 1.87 .
1 N 4i 16 Co 2a 7.37 .
1 N 4i 17 Co 4j 7.40 .
1 N 4i 18 Co 4j 3.89 .
1 N 4i 19 Co 4j 3.21 .
1 N 4i 20 Co 4j 6.17 .
1 N 4i 21 Fe 4i 5.29 .
1 N 4i 22 Fe 4i 8.97 .
1 N 4i 23 Fe 4i 4.16 .
1 N 4i 24 Fe 4i 1.88 .
2 N 4i 3 N 4i 5.58 .
2 N 4i 4 N 4i 9.20 .
2 N 4i 5 Co 2c 7.36 .
2 N 4i 6 Co 2c 3.23 .
2 N 4i 7 Co 4i 1.86 .
2 N 4i 8 Co 4i 5.60 .
2 N 4i 9 Co 4i 7.39 .
2 N 4i 10 Co 4i 3.89 .
2 N 4i 11 Co 4j 4.12 .
2 N 4i 12 Co 4j 1.84 .
2 N 4i 13 Co 4j 5.93 .
2 N 4i 14 Co 4j 9.32 .
2 N 4i 15 Co 2a 1.87 .
2 N 4i 16 Co 2a 7.37 .
2 N 4i 17 Co 4j 3.89 .
2 N 4i 18 Co 4j 7.40 .
2 N 4i 19 Co 4j 6.17 .
2 N 4i 20 Co 4j 3.21 .
2 N 4i 21 Fe 4i 8.97 .
2 N 4i 22 Fe 4i 5.29 .
2 N 4i 23 Fe 4i 1.88 .
2 N 4i 24 Fe 4i 4.16 .
3 N 4i 4 N 4i 3.74 .
3 N 4i 5 Co 2c 3.23 .
3 N 4i 6 Co 2c 7.36 .
3 N 4i 7 Co 4i 3.89 .
3 N 4i 8 Co 4i 7.39 .
3 N 4i 9 Co 4i 5.60 .
3 N 4i 10 Co 4i 1.86 .
3 N 4i 11 Co 4j 9.32 .
3 N 4i 12 Co 4j 5.93 .
3 N 4i 13 Co 4j 1.84 .
3 N 4i 14 Co 4j 4.12 .
3 N 4i 15 Co 2a 7.37 .
3 N 4i 16 Co 2a 1.87 .
3 N 4i 17 Co 4j 3.21 .
3 N 4i 18 Co 4j 6.17 .
3 N 4i 19 Co 4j 7.40 .
3 N 4i 20 Co 4j 3.89 .
3 N 4i 21 Fe 4i 4.16 .
3 N 4i 22 Fe 4i 1.88 .
3 N 4i 23 Fe 4i 5.29 .
3 N 4i 24 Fe 4i 8.97 .
4 N 4i 5 Co 2c 3.23 .
4 N 4i 6 Co 2c 7.36 .
4 N 4i 7 Co 4i 7.39 .
4 N 4i 8 Co 4i 3.89 .
4 N 4i 9 Co 4i 1.86 .
4 N 4i 10 Co 4i 5.60 .
4 N 4i 11 Co 4j 5.93 .
4 N 4i 12 Co 4j 9.32 .
4 N 4i 13 Co 4j 4.12 .
4 N 4i 14 Co 4j 1.84 .
4 N 4i 15 Co 2a 7.37 .
4 N 4i 16 Co 2a 1.87 .
4 N 4i 17 Co 4j 6.17 .
4 N 4i 18 Co 4j 3.21 .
4 N 4i 19 Co 4j 3.89 .
4 N 4i 20 Co 4j 7.40 .
4 N 4i 21 Fe 4i 1.88 .
4 N 4i 22 Fe 4i 4.16 .
4 N 4i 23 Fe 4i 8.97 .
4 N 4i 24 Fe 4i 5.29 .
5 Co 2c 6 Co 2c 9.20 .
5 Co 2c 7 Co 4i 5.58 .
5 Co 2c 8 Co 4i 5.58 .
5 Co 2c 9 Co 4i 4.57 .
5 Co 2c 10 Co 4i 4.57 .
5 Co 2c 11 Co 4j 7.19 .
5 Co 2c 12 Co 4j 7.19 .
5 Co 2c 13 Co 4j 2.62 .
5 Co 2c 14 Co 4j 2.62 .
5 Co 2c 15 Co 2a 9.19 .
5 Co 2c 16 Co 2a 2.64 .
5 Co 2c 17 Co 4j 3.70 .
5 Co 2c 18 Co 4j 3.70 .
5 Co 2c 19 Co 4j 5.62 .
5 Co 2c 20 Co 4j 5.62 .
5 Co 2c 21 Fe 4i 2.61 .
5 Co 2c 22 Fe 4i 2.61 .
5 Co 2c 23 Fe 4i 7.63 .
5 Co 2c 24 Fe 4i 7.63 .
6 Co 2c 7 Co 4i 4.57 .
6 Co 2c 8 Co 4i 4.57 .
6 Co 2c 9 Co 4i 5.58 .
6 Co 2c 10 Co 4i 5.58 .
6 Co 2c 11 Co 4j 2.62 .
6 Co 2c 12 Co 4j 2.62 .
6 Co 2c 13 Co 4j 7.19 .
6 Co 2c 14 Co 4j 7.19 .
6 Co 2c 15 Co 2a 2.64 .
6 Co 2c 16 Co 2a 9.19 .
6 Co 2c 17 Co 4j 5.62 .
6 Co 2c 18 Co 4j 5.62 .
6 Co 2c 19 Co 4j 3.70 .
6 Co 2c 20 Co 4j 3.70 .
6 Co 2c 21 Fe 4i 7.63 .
6 Co 2c 22 Fe 4i 7.63 .
6 Co 2c 23 Fe 4i 2.61 .
6 Co 2c 24 Fe 4i 2.61 .
7 Co 4i 8 Co 4i 7.46 .
7 Co 4i 9 Co 4i 9.20 .
7 Co 4i 10 Co 4i 2.43 .
7 Co 4i 11 Co 4j 5.84 .
7 Co 4i 12 Co 4j 2.66 .
7 Co 4i 13 Co 4j 4.35 .
7 Co 4i 14 Co 4j 7.56 .
7 Co 4i 15 Co 2a 3.73 .
7 Co 4i 16 Co 2a 5.60 .
7 Co 4i 17 Co 4j 2.42 .
7 Co 4i 18 Co 4j 9.16 .
7 Co 4i 19 Co 4j 7.89 .
7 Co 4i 20 Co 4j 2.64 .
7 Co 4i 21 Fe 4i 7.11 .
7 Co 4i 22 Fe 4i 3.43 .
7 Co 4i 23 Fe 4i 2.67 .
7 Co 4i 24 Fe 4i 5.88 .
8 Co 4i 9 Co 4i 2.43 .
8 Co 4i 10 Co 4i 9.20 .
8 Co 4i 11 Co 4j 2.66 .
8 Co 4i 12 Co 4j 5.84 .
8 Co 4i 13 Co 4j 7.56 .
8 Co 4i 14 Co 4j 4.35 .
8 Co 4i 15 Co 2a 3.73 .
8 Co 4i 16 Co 2a 5.60 .
8 Co 4i 17 Co 4j 9.16 .
8 Co 4i 18 Co 4j 2.42 .
8 Co 4i 19 Co 4j 2.64 .
8 Co 4i 20 Co 4j 7.89 .
8 Co 4i 21 Fe 4i 3.43 .
8 Co 4i 22 Fe 4i 7.11 .
8 Co 4i 23 Fe 4i 5.88 .
8 Co 4i 24 Fe 4i 2.67 .
9 Co 4i 10 Co 4i 7.46 .
9 Co 4i 11 Co 4j 4.35 .
9 Co 4i 12 Co 4j 7.56 .
9 Co 4i 13 Co 4j 5.84 .
9 Co 4i 14 Co 4j 2.66 .
9 Co 4i 15 Co 2a 5.60 .
9 Co 4i 16 Co 2a 3.73 .
9 Co 4i 17 Co 4j 7.89 .
9 Co 4i 18 Co 4j 2.64 .
9 Co 4i 19 Co 4j 2.42 .
9 Co 4i 20 Co 4j 9.16 .
9 Co 4i 21 Fe 4i 2.67 .
9 Co 4i 22 Fe 4i 5.88 .
9 Co 4i 23 Fe 4i 7.11 .
9 Co 4i 24 Fe 4i 3.43 .
10 Co 4i 11 Co 4j 7.56 .
10 Co 4i 12 Co 4j 4.35 .
10 Co 4i 13 Co 4j 2.66 .
10 Co 4i 14 Co 4j 5.84 .
10 Co 4i 15 Co 2a 5.60 .
10 Co 4i 16 Co 2a 3.73 .
10 Co 4i 17 Co 4j 2.64 .
10 Co 4i 18 Co 4j 7.89 .
10 Co 4i 19 Co 4j 9.16 .
10 Co 4i 20 Co 4j 2.42 .
10 Co 4i 21 Fe 4i 5.88 .
10 Co 4i 22 Fe 4i 2.67 .
10 Co 4i 23 Fe 4i 3.43 .
10 Co 4i 24 Fe 4i 7.11 .
11 Co 4j 12 Co 4j 3.63 .
11 Co 4j 13 Co 4j 9.20 .
11 Co 4j 14 Co 4j 5.69 .
11 Co 4j 15 Co 2a 2.59 .
11 Co 4j 16 Co 2a 7.65 .
11 Co 4j 17 Co 4j 7.11 .
11 Co 4j 18 Co 4j 3.48 .
11 Co 4j 19 Co 4j 2.67 .
11 Co 4j 20 Co 4j 5.83 .
11 Co 4j 21 Fe 4i 5.65 .
11 Co 4j 22 Fe 4i 9.16 .
11 Co 4j 23 Fe 4i 4.51 .
11 Co 4j 24 Fe 4i 2.64 .
12 Co 4j 13 Co 4j 5.69 .
12 Co 4j 14 Co 4j 9.20 .
12 Co 4j 15 Co 2a 2.59 .
12 Co 4j 16 Co 2a 7.65 .
12 Co 4j 17 Co 4j 3.48 .
12 Co 4j 18 Co 4j 7.11 .
12 Co 4j 19 Co 4j 5.83 .
12 Co 4j 20 Co 4j 2.67 .
12 Co 4j 21 Fe 4i 9.16 .
12 Co 4j 22 Fe 4i 5.65 .
12 Co 4j 23 Fe 4i 2.64 .
12 Co 4j 24 Fe 4i 4.51 .
13 Co 4j 14 Co 4j 3.63 .
13 Co 4j 15 Co 2a 7.65 .
13 Co 4j 16 Co 2a 2.59 .
13 Co 4j 17 Co 4j 2.67 .
13 Co 4j 18 Co 4j 5.83 .
13 Co 4j 19 Co 4j 7.11 .
13 Co 4j 20 Co 4j 3.48 .
13 Co 4j 21 Fe 4i 4.51 .
13 Co 4j 22 Fe 4i 2.64 .
13 Co 4j 23 Fe 4i 5.65 .
13 Co 4j 24 Fe 4i 9.16 .
14 Co 4j 15 Co 2a 7.65 .
14 Co 4j 16 Co 2a 2.59 .
14 Co 4j 17 Co 4j 5.83 .
14 Co 4j 18 Co 4j 2.67 .
14 Co 4j 19 Co 4j 3.48 .
14 Co 4j 20 Co 4j 7.11 .
14 Co 4j 21 Fe 4i 2.64 .
14 Co 4j 22 Fe 4i 4.51 .
14 Co 4j 23 Fe 4i 9.16 .
14 Co 4j 24 Fe 4i 5.65 .
15 Co 2a 16 Co 2a 9.20 .
15 Co 2a 17 Co 4j 5.61 .
15 Co 2a 18 Co 4j 5.61 .
15 Co 2a 19 Co 4j 4.55 .
15 Co 2a 20 Co 4j 4.55 .
15 Co 2a 21 Fe 4i 7.16 .
15 Co 2a 22 Fe 4i 7.16 .
15 Co 2a 23 Fe 4i 2.63 .
15 Co 2a 24 Fe 4i 2.63 .
16 Co 2a 17 Co 4j 4.55 .
16 Co 2a 18 Co 4j 4.55 .
16 Co 2a 19 Co 4j 5.61 .
16 Co 2a 20 Co 4j 5.61 .
16 Co 2a 21 Fe 4i 2.63 .
16 Co 2a 22 Fe 4i 2.63 .
16 Co 2a 23 Fe 4i 7.16 .
16 Co 2a 24 Fe 4i 7.16 .
17 Co 4j 18 Co 4j 7.41 .
17 Co 4j 19 Co 4j 9.20 .
17 Co 4j 20 Co 4j 2.47 .
17 Co 4j 21 Fe 4i 5.84 .
17 Co 4j 22 Fe 4i 2.62 .
17 Co 4j 23 Fe 4i 4.35 .
17 Co 4j 24 Fe 4i 7.61 .
18 Co 4j 19 Co 4j 2.47 .
18 Co 4j 20 Co 4j 9.20 .
18 Co 4j 21 Fe 4i 2.62 .
18 Co 4j 22 Fe 4i 5.84 .
18 Co 4j 23 Fe 4i 7.61 .
18 Co 4j 24 Fe 4i 4.35 .
19 Co 4j 20 Co 4j 7.41 .
19 Co 4j 21 Fe 4i 4.35 .
19 Co 4j 22 Fe 4i 7.61 .
19 Co 4j 23 Fe 4i 5.84 .
19 Co 4j 24 Fe 4i 2.62 .
20 Co 4j 21 Fe 4i 7.61 .
20 Co 4j 22 Fe 4i 4.35 .
20 Co 4j 23 Fe 4i 2.62 .
20 Co 4j 24 Fe 4i 5.84 .
21 Fe 4i 22 Fe 4i 3.68 .
21 Fe 4i 23 Fe 4i 9.20 .
21 Fe 4i 24 Fe 4i 5.64 .
22 Fe 4i 23 Fe 4i 5.64 .
22 Fe 4i 24 Fe 4i 9.20 .
23 Fe 4i 24 Fe 4i 3.68 .
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) = (4, 16, 18) 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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