Material:

Fe3Co2N

ID:

MMD-437

Explore database:

Compounds with the same formula: Fe3Co2N (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

Fe3Co2N

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)

3.7760

b (Å)

3.7580

c (Å)

17.9658

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

254.939

Density (g/cm3)

7.801

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-17.0 meV/atom

Formation energy above hull

72.8 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3Co2N

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

39.23 μB/cell

Averaged magnetic moment

1.63 μB/atom

Magnetic polarization, Js = μ0Ms

1.79 T (= 1424.4 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

0.74 MJ/m3 (= 1.17 meV/cell)

Magnetic anisotropy constant, Kb-a

0.08 MJ/m3 (= 0.12 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 2a 0.000000 0.000000 0.207980 0.01 . .
4 N 2a 0.000000 0.500000 0.707980 0.01 . .
5 Co 2a 0.000000 0.000000 0.311870 1.24 . .
6 Co 2a 0.000000 0.500000 0.811870 1.24 . .
7 Co 2a 0.000000 0.000000 0.103860 1.13 . .
8 Co 2a 0.000000 0.500000 0.603860 1.13 . .
9 Co 2b 0.500000 0.000000 0.400300 1.74 . .
10 Co 2b 0.500000 0.500000 0.900300 1.74 . .
11 Co 2b 0.500000 0.000000 0.808280 1.74 . .
12 Co 2b 0.500000 0.500000 0.308280 1.74 . .
13 Fe 2b 0.500000 0.000000 0.604230 2.71 . .
14 Fe 2b 0.500000 0.500000 0.104230 2.71 . .
15 Fe 2b 0.500000 0.000000 0.000870 2.02 . .
16 Fe 2b 0.500000 0.500000 0.500870 2.02 . .
17 Fe 2b 0.500000 0.000000 0.208620 2.01 . .
18 Fe 2b 0.500000 0.500000 0.708620 2.01 . .
19 Fe 2a 0.000000 0.000000 0.708640 1.96 . .
20 Fe 2a 0.000000 0.500000 0.208640 1.96 . .
21 Fe 2a 0.000000 0.000000 0.500400 1.96 . .
22 Fe 2a 0.000000 0.500000 0.000400 1.96 . .
23 Fe 2a 0.000000 0.000000 0.893390 2.12 . .
24 Fe 2a 0.000000 0.500000 0.393390 2.12 . .
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 9.18 .
1 N 2a 3 N 2a 3.74 .
1 N 2a 4 N 2a 5.57 .
1 N 2a 5 Co 2a 5.60 .
1 N 2a 6 Co 2a 3.87 .
1 N 2a 7 Co 2a 1.87 .
1 N 2a 8 Co 2a 7.36 .
1 N 2a 9 Co 2b 7.44 .
1 N 2a 10 Co 2b 3.21 .
1 N 2a 11 Co 2b 3.93 .
1 N 2a 12 Co 2b 6.15 .
1 N 2a 13 Fe 2b 7.36 .
1 N 2a 14 Fe 2b 3.26 .
1 N 2a 15 Fe 2b 1.89 .
1 N 2a 16 Fe 2b 9.35 .
1 N 2a 17 Fe 2b 4.20 .
1 N 2a 18 Fe 2b 5.87 .
1 N 2a 19 Fe 2a 5.23 .
1 N 2a 20 Fe 2a 4.19 .
1 N 2a 21 Fe 2a 8.98 .
1 N 2a 22 Fe 2a 1.88 .
1 N 2a 23 Fe 2a 1.92 .
1 N 2a 24 Fe 2a 7.31 .
2 N 2a 3 N 2a 5.57 .
2 N 2a 4 N 2a 3.74 .
2 N 2a 5 Co 2a 3.87 .
2 N 2a 6 Co 2a 5.60 .
2 N 2a 7 Co 2a 7.36 .
2 N 2a 8 Co 2a 1.87 .
2 N 2a 9 Co 2b 3.21 .
2 N 2a 10 Co 2b 7.44 .
2 N 2a 11 Co 2b 6.15 .
2 N 2a 12 Co 2b 3.93 .
2 N 2a 13 Fe 2b 3.26 .
2 N 2a 14 Fe 2b 7.36 .
2 N 2a 15 Fe 2b 9.35 .
2 N 2a 16 Fe 2b 1.89 .
2 N 2a 17 Fe 2b 5.87 .
2 N 2a 18 Fe 2b 4.20 .
2 N 2a 19 Fe 2a 4.19 .
2 N 2a 20 Fe 2a 5.23 .
2 N 2a 21 Fe 2a 1.88 .
2 N 2a 22 Fe 2a 8.98 .
2 N 2a 23 Fe 2a 7.31 .
2 N 2a 24 Fe 2a 1.92 .
3 N 2a 4 N 2a 9.18 .
3 N 2a 5 Co 2a 1.87 .
3 N 2a 6 Co 2a 7.36 .
3 N 2a 7 Co 2a 1.87 .
3 N 2a 8 Co 2a 7.36 .
3 N 2a 9 Co 2b 3.94 .
3 N 2a 10 Co 2b 6.14 .
3 N 2a 11 Co 2b 7.42 .
3 N 2a 12 Co 2b 3.22 .
3 N 2a 13 Fe 2b 7.37 .
3 N 2a 14 Fe 2b 3.25 .
3 N 2a 15 Fe 2b 4.17 .
3 N 2a 16 Fe 2b 5.90 .
3 N 2a 17 Fe 2b 1.89 .
3 N 2a 18 Fe 2b 9.36 .
3 N 2a 19 Fe 2a 8.97 .
3 N 2a 20 Fe 2a 1.88 .
3 N 2a 21 Fe 2a 5.25 .
3 N 2a 22 Fe 2a 4.18 .
3 N 2a 23 Fe 2a 5.65 .
3 N 2a 24 Fe 2a 3.82 .
4 N 2a 5 Co 2a 7.36 .
4 N 2a 6 Co 2a 1.87 .
4 N 2a 7 Co 2a 7.36 .
4 N 2a 8 Co 2a 1.87 .
4 N 2a 9 Co 2b 6.14 .
4 N 2a 10 Co 2b 3.94 .
4 N 2a 11 Co 2b 3.22 .
4 N 2a 12 Co 2b 7.42 .
4 N 2a 13 Fe 2b 3.25 .
4 N 2a 14 Fe 2b 7.37 .
4 N 2a 15 Fe 2b 5.90 .
4 N 2a 16 Fe 2b 4.17 .
4 N 2a 17 Fe 2b 9.36 .
4 N 2a 18 Fe 2b 1.89 .
4 N 2a 19 Fe 2a 1.88 .
4 N 2a 20 Fe 2a 8.97 .
4 N 2a 21 Fe 2a 4.18 .
4 N 2a 22 Fe 2a 5.25 .
4 N 2a 23 Fe 2a 3.82 .
4 N 2a 24 Fe 2a 5.65 .
5 Co 2a 6 Co 2a 9.18 .
5 Co 2a 7 Co 2a 3.74 .
5 Co 2a 8 Co 2a 5.57 .
5 Co 2a 9 Co 2b 2.47 .
5 Co 2a 10 Co 2b 7.86 .
5 Co 2a 11 Co 2b 9.12 .
5 Co 2a 12 Co 2b 2.66 .
5 Co 2a 13 Fe 2b 5.58 .
5 Co 2a 14 Fe 2b 4.58 .
5 Co 2a 15 Fe 2b 5.90 .
5 Co 2a 16 Fe 2b 4.32 .
5 Co 2a 17 Fe 2b 2.65 .
5 Co 2a 18 Fe 2b 7.61 .
5 Co 2a 19 Fe 2a 7.13 .
5 Co 2a 20 Fe 2a 2.64 .
5 Co 2a 21 Fe 2a 3.39 .
5 Co 2a 22 Fe 2a 5.90 .
5 Co 2a 23 Fe 2a 7.52 .
5 Co 2a 24 Fe 2a 2.38 .
6 Co 2a 7 Co 2a 5.57 .
6 Co 2a 8 Co 2a 3.74 .
6 Co 2a 9 Co 2b 7.86 .
6 Co 2a 10 Co 2b 2.47 .
6 Co 2a 11 Co 2b 2.66 .
6 Co 2a 12 Co 2b 9.12 .
6 Co 2a 13 Fe 2b 4.58 .
6 Co 2a 14 Fe 2b 5.58 .
6 Co 2a 15 Fe 2b 4.32 .
6 Co 2a 16 Fe 2b 5.90 .
6 Co 2a 17 Fe 2b 7.61 .
6 Co 2a 18 Fe 2b 2.65 .
6 Co 2a 19 Fe 2a 2.64 .
6 Co 2a 20 Fe 2a 7.13 .
6 Co 2a 21 Fe 2a 5.90 .
6 Co 2a 22 Fe 2a 3.39 .
6 Co 2a 23 Fe 2a 2.38 .
6 Co 2a 24 Fe 2a 7.52 .
7 Co 2a 8 Co 2a 9.18 .
7 Co 2a 9 Co 2b 5.65 .
7 Co 2a 10 Co 2b 4.52 .
7 Co 2a 11 Co 2b 5.64 .
7 Co 2a 12 Co 2b 4.54 .
7 Co 2a 13 Fe 2b 9.17 .
7 Co 2a 14 Fe 2b 2.66 .
7 Co 2a 15 Fe 2b 2.64 .
7 Co 2a 16 Fe 2b 7.61 .
7 Co 2a 17 Fe 2b 2.67 .
7 Co 2a 18 Fe 2b 7.58 .
7 Co 2a 19 Fe 2a 7.10 .
7 Co 2a 20 Fe 2a 2.66 .
7 Co 2a 21 Fe 2a 7.12 .
7 Co 2a 22 Fe 2a 2.64 .
7 Co 2a 23 Fe 2a 3.78 .
7 Co 2a 24 Fe 2a 5.53 .
8 Co 2a 9 Co 2b 4.52 .
8 Co 2a 10 Co 2b 5.65 .
8 Co 2a 11 Co 2b 4.54 .
8 Co 2a 12 Co 2b 5.64 .
8 Co 2a 13 Fe 2b 2.66 .
8 Co 2a 14 Fe 2b 9.17 .
8 Co 2a 15 Fe 2b 7.61 .
8 Co 2a 16 Fe 2b 2.64 .
8 Co 2a 17 Fe 2b 7.58 .
8 Co 2a 18 Fe 2b 2.67 .
8 Co 2a 19 Fe 2a 2.66 .
8 Co 2a 20 Fe 2a 7.10 .
8 Co 2a 21 Fe 2a 2.64 .
8 Co 2a 22 Fe 2a 7.12 .
8 Co 2a 23 Fe 2a 5.53 .
8 Co 2a 24 Fe 2a 3.78 .
9 Co 2b 10 Co 2b 9.18 .
9 Co 2b 11 Co 2b 7.33 .
9 Co 2b 12 Co 2b 2.50 .
9 Co 2b 13 Fe 2b 3.66 .
9 Co 2b 14 Fe 2b 5.64 .
9 Co 2b 15 Fe 2b 7.18 .
9 Co 2b 16 Fe 2b 2.61 .
9 Co 2b 17 Fe 2b 3.44 .
9 Co 2b 18 Fe 2b 5.85 .
9 Co 2b 19 Fe 2a 5.85 .
9 Co 2b 20 Fe 2a 4.35 .
9 Co 2b 21 Fe 2a 2.61 .
9 Co 2b 22 Fe 2a 7.66 .
9 Co 2b 23 Fe 2a 9.06 .
9 Co 2b 24 Fe 2a 2.67 .
10 Co 2b 11 Co 2b 2.50 .
10 Co 2b 12 Co 2b 7.33 .
10 Co 2b 13 Fe 2b 5.64 .
10 Co 2b 14 Fe 2b 3.66 .
10 Co 2b 15 Fe 2b 2.61 .
10 Co 2b 16 Fe 2b 7.18 .
10 Co 2b 17 Fe 2b 5.85 .
10 Co 2b 18 Fe 2b 3.44 .
10 Co 2b 19 Fe 2a 4.35 .
10 Co 2b 20 Fe 2a 5.85 .
10 Co 2b 21 Fe 2a 7.66 .
10 Co 2b 22 Fe 2a 2.61 .
10 Co 2b 23 Fe 2a 2.67 .
10 Co 2b 24 Fe 2a 9.06 .
11 Co 2b 12 Co 2b 9.18 .
11 Co 2b 13 Fe 2b 3.67 .
11 Co 2b 14 Fe 2b 5.64 .
11 Co 2b 15 Fe 2b 3.46 .
11 Co 2b 16 Fe 2b 5.83 .
11 Co 2b 17 Fe 2b 7.19 .
11 Co 2b 18 Fe 2b 2.60 .
11 Co 2b 19 Fe 2a 2.60 .
11 Co 2b 20 Fe 2a 7.67 .
11 Co 2b 21 Fe 2a 5.84 .
11 Co 2b 22 Fe 2a 4.36 .
11 Co 2b 23 Fe 2a 2.43 .
11 Co 2b 24 Fe 2a 7.92 .
12 Co 2b 13 Fe 2b 5.64 .
12 Co 2b 14 Fe 2b 3.67 .
12 Co 2b 15 Fe 2b 5.83 .
12 Co 2b 16 Fe 2b 3.46 .
12 Co 2b 17 Fe 2b 2.60 .
12 Co 2b 18 Fe 2b 7.19 .
12 Co 2b 19 Fe 2a 7.67 .
12 Co 2b 20 Fe 2a 2.60 .
12 Co 2b 21 Fe 2a 4.36 .
12 Co 2b 22 Fe 2a 5.84 .
12 Co 2b 23 Fe 2a 7.92 .
12 Co 2b 24 Fe 2a 2.43 .
13 Fe 2b 14 Fe 2b 9.18 .
13 Fe 2b 15 Fe 2b 7.13 .
13 Fe 2b 16 Fe 2b 2.64 .
13 Fe 2b 17 Fe 2b 7.11 .
13 Fe 2b 18 Fe 2b 2.65 .
13 Fe 2b 19 Fe 2a 2.66 .
13 Fe 2b 20 Fe 2a 7.59 .
13 Fe 2b 21 Fe 2a 2.65 .
13 Fe 2b 22 Fe 2a 7.60 .
13 Fe 2b 23 Fe 2a 5.53 .
13 Fe 2b 24 Fe 2a 4.63 .
14 Fe 2b 15 Fe 2b 2.64 .
14 Fe 2b 16 Fe 2b 7.13 .
14 Fe 2b 17 Fe 2b 2.65 .
14 Fe 2b 18 Fe 2b 7.11 .
14 Fe 2b 19 Fe 2a 7.59 .
14 Fe 2b 20 Fe 2a 2.66 .
14 Fe 2b 21 Fe 2a 7.60 .
14 Fe 2b 22 Fe 2a 2.65 .
14 Fe 2b 23 Fe 2a 4.63 .
14 Fe 2b 24 Fe 2a 5.53 .
15 Fe 2b 16 Fe 2b 9.18 .
15 Fe 2b 17 Fe 2b 3.73 .
15 Fe 2b 18 Fe 2b 5.58 .
15 Fe 2b 19 Fe 2a 5.58 .
15 Fe 2b 20 Fe 2a 4.59 .
15 Fe 2b 21 Fe 2a 9.17 .
15 Fe 2b 22 Fe 2a 2.66 .
15 Fe 2b 23 Fe 2a 2.70 .
15 Fe 2b 24 Fe 2a 7.54 .
16 Fe 2b 17 Fe 2b 5.58 .
16 Fe 2b 18 Fe 2b 3.73 .
16 Fe 2b 19 Fe 2a 4.59 .
16 Fe 2b 20 Fe 2a 5.58 .
16 Fe 2b 21 Fe 2a 2.66 .
16 Fe 2b 22 Fe 2a 9.17 .
16 Fe 2b 23 Fe 2a 7.54 .
16 Fe 2b 24 Fe 2a 2.70 .
17 Fe 2b 18 Fe 2b 9.18 .
17 Fe 2b 19 Fe 2a 9.18 .
17 Fe 2b 20 Fe 2a 2.66 .
17 Fe 2b 21 Fe 2a 5.57 .
17 Fe 2b 22 Fe 2a 4.59 .
17 Fe 2b 23 Fe 2a 5.97 .
17 Fe 2b 24 Fe 2a 4.26 .
18 Fe 2b 19 Fe 2a 2.66 .
18 Fe 2b 20 Fe 2a 9.18 .
18 Fe 2b 21 Fe 2a 4.59 .
18 Fe 2b 22 Fe 2a 5.57 .
18 Fe 2b 23 Fe 2a 4.26 .
18 Fe 2b 24 Fe 2a 5.97 .
19 Fe 2a 20 Fe 2a 9.18 .
19 Fe 2a 21 Fe 2a 3.74 .
19 Fe 2a 22 Fe 2a 5.57 .
19 Fe 2a 23 Fe 2a 3.32 .
19 Fe 2a 24 Fe 2a 5.97 .
20 Fe 2a 21 Fe 2a 5.57 .
20 Fe 2a 22 Fe 2a 3.74 .
20 Fe 2a 23 Fe 2a 5.97 .
20 Fe 2a 24 Fe 2a 3.32 .
21 Fe 2a 22 Fe 2a 9.18 .
21 Fe 2a 23 Fe 2a 7.06 .
21 Fe 2a 24 Fe 2a 2.69 .
22 Fe 2a 23 Fe 2a 2.69 .
22 Fe 2a 24 Fe 2a 7.06 .
23 Fe 2a 24 Fe 2a 9.18 .
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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