Material:

Fe3Co2N

ID:

MMD-44

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)

3.7141

b (Å)

3.7578

c (Å)

18.1891

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

253.862

Density (g/cm3)

7.834

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-13.7 meV/atom

Formation energy above hull

76.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

38.45 μB/cell

Averaged magnetic moment

1.60 μB/atom

Magnetic polarization, Js = μ0Ms

1.77 T (= 1408.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.88 MJ/m3 (= 1.39 meV/cell)

Magnetic anisotropy constant, Kb-c

1.05 MJ/m3 (= 1.66 meV/cell)

Magnetic anisotropy constant, Kb-a

0.17 MJ/m3 (= 0.27 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.60

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 0.02 . .
2 N 2a 0.000000 0.500000 0.500000 0.02 . .
3 N 2b 0.500000 0.000000 0.293190 -0.00 . .
4 N 2b 0.500000 0.500000 0.793190 -0.00 . .
5 Co 2b 0.500000 0.000000 0.000370 0.93 . .
6 Co 2b 0.500000 0.500000 0.500370 0.93 . .
7 Co 2a 0.000000 0.000000 0.693380 1.73 . .
8 Co 2a 0.000000 0.500000 0.193380 1.73 . .
9 Co 2b 0.500000 0.000000 0.190370 1.26 . .
10 Co 2b 0.500000 0.500000 0.690370 1.26 . .
11 Co 2a 0.000000 0.000000 0.102120 1.27 . .
12 Co 2a 0.000000 0.500000 0.602120 1.27 . .
13 Fe 2a 0.000000 0.000000 0.500430 1.82 . .
14 Fe 2a 0.000000 0.500000 0.000430 1.82 . .
15 Fe 2b 0.500000 0.000000 0.790040 1.96 . .
16 Fe 2b 0.500000 0.500000 0.290040 1.96 . .
17 Fe 2a 0.000000 0.000000 0.291650 1.84 . .
18 Fe 2a 0.000000 0.500000 0.791650 1.84 . .
19 Fe 2b 0.500000 0.000000 0.602800 2.58 . .
20 Fe 2b 0.500000 0.500000 0.102800 2.58 . .
21 Fe 2b 0.500000 0.000000 0.400440 2.40 . .
22 Fe 2b 0.500000 0.500000 0.900440 2.40 . .
23 Fe 2a 0.000000 0.000000 0.894510 2.34 . .
24 Fe 2a 0.000000 0.500000 0.394510 2.34 . .
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 9.29 .
1 N 2a 3 N 2b 5.65 .
1 N 2a 4 N 2b 4.60 .
1 N 2a 5 Co 2b 1.86 .
1 N 2a 6 Co 2b 9.46 .
1 N 2a 7 Co 2a 5.58 .
1 N 2a 8 Co 2a 3.99 .
1 N 2a 9 Co 2b 3.93 .
1 N 2a 10 Co 2b 6.22 .
1 N 2a 11 Co 2a 1.86 .
1 N 2a 12 Co 2a 7.48 .
1 N 2a 13 Fe 2a 9.09 .
1 N 2a 14 Fe 2a 1.88 .
1 N 2a 15 Fe 2b 4.25 .
1 N 2a 16 Fe 2b 5.90 .
1 N 2a 17 Fe 2a 5.30 .
1 N 2a 18 Fe 2a 4.23 .
1 N 2a 19 Fe 2b 7.46 .
1 N 2a 20 Fe 2b 3.24 .
1 N 2a 21 Fe 2b 7.52 .
1 N 2a 22 Fe 2b 3.20 .
1 N 2a 23 Fe 2a 1.92 .
1 N 2a 24 Fe 2a 7.42 .
2 N 2a 3 N 2b 4.60 .
2 N 2a 4 N 2b 5.65 .
2 N 2a 5 Co 2b 9.46 .
2 N 2a 6 Co 2b 1.86 .
2 N 2a 7 Co 2a 3.99 .
2 N 2a 8 Co 2a 5.58 .
2 N 2a 9 Co 2b 6.22 .
2 N 2a 10 Co 2b 3.93 .
2 N 2a 11 Co 2a 7.48 .
2 N 2a 12 Co 2a 1.86 .
2 N 2a 13 Fe 2a 1.88 .
2 N 2a 14 Fe 2a 9.09 .
2 N 2a 15 Fe 2b 5.90 .
2 N 2a 16 Fe 2b 4.25 .
2 N 2a 17 Fe 2a 4.23 .
2 N 2a 18 Fe 2a 5.30 .
2 N 2a 19 Fe 2b 3.24 .
2 N 2a 20 Fe 2b 7.46 .
2 N 2a 21 Fe 2b 3.20 .
2 N 2a 22 Fe 2b 7.52 .
2 N 2a 23 Fe 2a 7.42 .
2 N 2a 24 Fe 2a 1.92 .
3 N 2b 4 N 2b 9.29 .
3 N 2b 5 Co 2b 5.33 .
3 N 2b 6 Co 2b 4.21 .
3 N 2b 7 Co 2a 7.51 .
3 N 2b 8 Co 2a 3.21 .
3 N 2b 9 Co 2b 1.87 .
3 N 2b 10 Co 2b 7.46 .
3 N 2b 11 Co 2a 3.94 .
3 N 2b 12 Co 2a 6.21 .
3 N 2b 13 Fe 2a 4.20 .
3 N 2b 14 Fe 2a 5.94 .
3 N 2b 15 Fe 2b 9.04 .
3 N 2b 16 Fe 2b 1.88 .
3 N 2b 17 Fe 2a 1.86 .
3 N 2b 18 Fe 2a 9.44 .
3 N 2b 19 Fe 2b 5.63 .
3 N 2b 20 Fe 2b 3.94 .
3 N 2b 21 Fe 2b 1.95 .
3 N 2b 22 Fe 2b 7.39 .
3 N 2b 23 Fe 2a 7.49 .
3 N 2b 24 Fe 2a 3.22 .
4 N 2b 5 Co 2b 4.21 .
4 N 2b 6 Co 2b 5.33 .
4 N 2b 7 Co 2a 3.21 .
4 N 2b 8 Co 2a 7.51 .
4 N 2b 9 Co 2b 7.46 .
4 N 2b 10 Co 2b 1.87 .
4 N 2b 11 Co 2a 6.21 .
4 N 2b 12 Co 2a 3.94 .
4 N 2b 13 Fe 2a 5.94 .
4 N 2b 14 Fe 2a 4.20 .
4 N 2b 15 Fe 2b 1.88 .
4 N 2b 16 Fe 2b 9.04 .
4 N 2b 17 Fe 2a 9.44 .
4 N 2b 18 Fe 2a 1.86 .
4 N 2b 19 Fe 2b 3.94 .
4 N 2b 20 Fe 2b 5.63 .
4 N 2b 21 Fe 2b 7.39 .
4 N 2b 22 Fe 2b 1.95 .
4 N 2b 23 Fe 2a 3.22 .
4 N 2b 24 Fe 2a 7.49 .
5 Co 2b 6 Co 2b 9.29 .
5 Co 2b 7 Co 2a 5.88 .
5 Co 2b 8 Co 2a 4.39 .
5 Co 2b 9 Co 2b 3.46 .
5 Co 2b 10 Co 2b 5.94 .
5 Co 2b 11 Co 2a 2.62 .
5 Co 2b 12 Co 2a 7.71 .
5 Co 2b 13 Fe 2a 9.28 .
5 Co 2b 14 Fe 2a 2.64 .
5 Co 2b 15 Fe 2b 3.83 .
5 Co 2b 16 Fe 2b 5.59 .
5 Co 2b 17 Fe 2a 5.61 .
5 Co 2b 18 Fe 2a 4.63 .
5 Co 2b 19 Fe 2b 7.23 .
5 Co 2b 20 Fe 2b 2.65 .
5 Co 2b 21 Fe 2b 7.28 .
5 Co 2b 22 Fe 2b 2.61 .
5 Co 2b 23 Fe 2a 2.68 .
5 Co 2b 24 Fe 2a 7.64 .
6 Co 2b 7 Co 2a 4.39 .
6 Co 2b 8 Co 2a 5.88 .
6 Co 2b 9 Co 2b 5.94 .
6 Co 2b 10 Co 2b 3.46 .
6 Co 2b 11 Co 2a 7.71 .
6 Co 2b 12 Co 2a 2.62 .
6 Co 2b 13 Fe 2a 2.64 .
6 Co 2b 14 Fe 2a 9.28 .
6 Co 2b 15 Fe 2b 5.59 .
6 Co 2b 16 Fe 2b 3.83 .
6 Co 2b 17 Fe 2a 4.63 .
6 Co 2b 18 Fe 2a 5.61 .
6 Co 2b 19 Fe 2b 2.65 .
6 Co 2b 20 Fe 2b 7.23 .
6 Co 2b 21 Fe 2b 2.61 .
6 Co 2b 22 Fe 2b 7.28 .
6 Co 2b 23 Fe 2a 7.64 .
6 Co 2b 24 Fe 2a 2.68 .
7 Co 2a 8 Co 2a 9.29 .
7 Co 2a 9 Co 2b 9.23 .
7 Co 2a 10 Co 2b 2.64 .
7 Co 2a 11 Co 2a 7.43 .
7 Co 2a 12 Co 2a 2.51 .
7 Co 2a 13 Fe 2a 3.51 .
7 Co 2a 14 Fe 2a 5.89 .
7 Co 2a 15 Fe 2b 2.56 .
7 Co 2a 16 Fe 2b 7.80 .
7 Co 2a 17 Fe 2a 7.31 .
7 Co 2a 18 Fe 2a 2.59 .
7 Co 2a 19 Fe 2b 2.48 .
7 Co 2a 20 Fe 2b 7.90 .
7 Co 2a 21 Fe 2b 5.64 .
7 Co 2a 22 Fe 2b 4.60 .
7 Co 2a 23 Fe 2a 3.66 .
7 Co 2a 24 Fe 2a 5.75 .
8 Co 2a 9 Co 2b 2.64 .
8 Co 2a 10 Co 2b 9.23 .
8 Co 2a 11 Co 2a 2.51 .
8 Co 2a 12 Co 2a 7.43 .
8 Co 2a 13 Fe 2a 5.89 .
8 Co 2a 14 Fe 2a 3.51 .
8 Co 2a 15 Fe 2b 7.80 .
8 Co 2a 16 Fe 2b 2.56 .
8 Co 2a 17 Fe 2a 2.59 .
8 Co 2a 18 Fe 2a 7.31 .
8 Co 2a 19 Fe 2b 7.90 .
8 Co 2a 20 Fe 2b 2.48 .
8 Co 2a 21 Fe 2b 4.60 .
8 Co 2a 22 Fe 2b 5.64 .
8 Co 2a 23 Fe 2a 5.75 .
8 Co 2a 24 Fe 2a 3.66 .
9 Co 2b 10 Co 2b 9.29 .
9 Co 2b 11 Co 2a 2.45 .
9 Co 2b 12 Co 2a 7.94 .
9 Co 2b 13 Fe 2a 5.94 .
9 Co 2b 14 Fe 2a 4.35 .
9 Co 2b 15 Fe 2b 7.28 .
9 Co 2b 16 Fe 2b 2.61 .
9 Co 2b 17 Fe 2a 2.62 .
9 Co 2b 18 Fe 2a 7.72 .
9 Co 2b 19 Fe 2b 7.50 .
9 Co 2b 20 Fe 2b 2.46 .
9 Co 2b 21 Fe 2b 3.82 .
9 Co 2b 22 Fe 2b 5.60 .
9 Co 2b 23 Fe 2a 5.69 .
9 Co 2b 24 Fe 2a 4.56 .
10 Co 2b 11 Co 2a 7.94 .
10 Co 2b 12 Co 2a 2.45 .
10 Co 2b 13 Fe 2a 4.35 .
10 Co 2b 14 Fe 2a 5.94 .
10 Co 2b 15 Fe 2b 2.61 .
10 Co 2b 16 Fe 2b 7.28 .
10 Co 2b 17 Fe 2a 7.72 .
10 Co 2b 18 Fe 2a 2.62 .
10 Co 2b 19 Fe 2b 2.46 .
10 Co 2b 20 Fe 2b 7.50 .
10 Co 2b 21 Fe 2b 5.60 .
10 Co 2b 22 Fe 2b 3.82 .
10 Co 2b 23 Fe 2a 4.56 .
10 Co 2b 24 Fe 2a 5.69 .
11 Co 2a 12 Co 2a 9.29 .
11 Co 2a 13 Fe 2a 7.24 .
11 Co 2a 14 Fe 2a 2.64 .
11 Co 2a 15 Fe 2b 5.97 .
11 Co 2a 16 Fe 2b 4.32 .
11 Co 2a 17 Fe 2a 3.45 .
11 Co 2a 18 Fe 2a 5.95 .
11 Co 2a 19 Fe 2b 9.27 .
11 Co 2a 20 Fe 2b 2.64 .
11 Co 2a 21 Fe 2b 5.74 .
11 Co 2a 22 Fe 2b 4.52 .
11 Co 2a 23 Fe 2a 3.78 .
11 Co 2a 24 Fe 2a 5.64 .
12 Co 2a 13 Fe 2a 2.64 .
12 Co 2a 14 Fe 2a 7.24 .
12 Co 2a 15 Fe 2b 4.32 .
12 Co 2a 16 Fe 2b 5.97 .
12 Co 2a 17 Fe 2a 5.95 .
12 Co 2a 18 Fe 2a 3.45 .
12 Co 2a 19 Fe 2b 2.64 .
12 Co 2a 20 Fe 2b 9.27 .
12 Co 2a 21 Fe 2b 4.52 .
12 Co 2a 22 Fe 2b 5.74 .
12 Co 2a 23 Fe 2a 5.64 .
12 Co 2a 24 Fe 2a 3.78 .
13 Fe 2a 14 Fe 2a 9.29 .
13 Fe 2a 15 Fe 2b 5.59 .
13 Fe 2a 16 Fe 2b 4.65 .
13 Fe 2a 17 Fe 2a 3.80 .
13 Fe 2a 18 Fe 2a 5.62 .
13 Fe 2a 19 Fe 2b 2.63 .
13 Fe 2a 20 Fe 2b 7.70 .
13 Fe 2a 21 Fe 2b 2.60 .
13 Fe 2a 22 Fe 2b 7.74 .
13 Fe 2a 23 Fe 2a 7.17 .
13 Fe 2a 24 Fe 2a 2.69 .
14 Fe 2a 15 Fe 2b 4.65 .
14 Fe 2a 16 Fe 2b 5.59 .
14 Fe 2a 17 Fe 2a 5.62 .
14 Fe 2a 18 Fe 2a 3.80 .
14 Fe 2a 19 Fe 2b 7.70 .
14 Fe 2a 20 Fe 2b 2.63 .
14 Fe 2a 21 Fe 2b 7.74 .
14 Fe 2a 22 Fe 2b 2.60 .
14 Fe 2a 23 Fe 2a 2.69 .
14 Fe 2a 24 Fe 2a 7.17 .
15 Fe 2b 16 Fe 2b 9.29 .
15 Fe 2b 17 Fe 2a 9.25 .
15 Fe 2b 18 Fe 2a 2.64 .
15 Fe 2b 19 Fe 2b 3.41 .
15 Fe 2b 20 Fe 2b 5.99 .
15 Fe 2b 21 Fe 2b 7.09 .
15 Fe 2b 22 Fe 2b 2.75 .
15 Fe 2b 23 Fe 2a 2.66 .
15 Fe 2b 24 Fe 2a 7.66 .
16 Fe 2b 17 Fe 2a 2.64 .
16 Fe 2b 18 Fe 2a 9.25 .
16 Fe 2b 19 Fe 2b 5.99 .
16 Fe 2b 20 Fe 2b 3.41 .
16 Fe 2b 21 Fe 2b 2.75 .
16 Fe 2b 22 Fe 2b 7.09 .
16 Fe 2b 23 Fe 2a 7.66 .
16 Fe 2b 24 Fe 2a 2.66 .
17 Fe 2a 18 Fe 2a 9.29 .
17 Fe 2a 19 Fe 2b 5.96 .
17 Fe 2a 20 Fe 2b 4.33 .
17 Fe 2a 21 Fe 2b 2.71 .
17 Fe 2a 22 Fe 2b 7.59 .
17 Fe 2a 23 Fe 2a 7.22 .
17 Fe 2a 24 Fe 2a 2.65 .
18 Fe 2a 19 Fe 2b 4.33 .
18 Fe 2a 20 Fe 2b 5.96 .
18 Fe 2a 21 Fe 2b 7.59 .
18 Fe 2a 22 Fe 2b 2.71 .
18 Fe 2a 23 Fe 2a 2.65 .
18 Fe 2a 24 Fe 2a 7.22 .
19 Fe 2b 20 Fe 2b 9.29 .
19 Fe 2b 21 Fe 2b 3.68 .
19 Fe 2b 22 Fe 2b 5.73 .
19 Fe 2b 23 Fe 2a 5.62 .
19 Fe 2b 24 Fe 2a 4.62 .
20 Fe 2b 21 Fe 2b 5.73 .
20 Fe 2b 22 Fe 2b 3.68 .
20 Fe 2b 23 Fe 2a 4.62 .
20 Fe 2b 24 Fe 2a 5.62 .
21 Fe 2b 22 Fe 2b 9.29 .
21 Fe 2b 23 Fe 2a 9.18 .
21 Fe 2b 24 Fe 2a 2.64 .
22 Fe 2b 23 Fe 2a 2.64 .
22 Fe 2b 24 Fe 2a 9.18 .
23 Fe 2a 24 Fe 2a 9.29 .
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

Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424
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