Material:

Fe3Co2N

ID:

MMD-442

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)

3.7580

b (Å)

3.7550

c (Å)

17.9598

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

253.436

Density (g/cm3)

7.847

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-10.8 meV/atom

Formation energy above hull

79.0 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

39.22 μB/cell

Averaged magnetic moment

1.63 μB/atom

Magnetic polarization, Js = μ0Ms

1.80 T (= 1432.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.15 MJ/m3 (= 1.81 meV/cell)

Magnetic anisotropy constant, Kb-c

1.12 MJ/m3 (= 1.77 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.03 MJ/m3 (= -0.04 meV/cell)

Magnetic easy axis

c

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 2a 0.000000 0.000000 0.000000 -0.00 . .
2 N 2a 0.000000 0.500000 0.500000 -0.00 . .
3 N 2b 0.500000 0.000000 0.294620 -0.01 . .
4 N 2b 0.500000 0.500000 0.794620 -0.01 . .
5 Co 2a 0.000000 0.000000 0.693270 1.72 . .
6 Co 2a 0.000000 0.500000 0.193270 1.72 . .
7 Co 2b 0.500000 0.000000 0.191190 1.27 . .
8 Co 2b 0.500000 0.500000 0.691190 1.27 . .
9 Co 2b 0.500000 0.000000 0.601180 1.74 . .
10 Co 2b 0.500000 0.500000 0.101180 1.74 . .
11 Co 2a 0.000000 0.000000 0.894560 1.50 . .
12 Co 2a 0.000000 0.500000 0.394560 1.50 . .
13 Fe 2b 0.500000 0.000000 0.999040 1.91 . .
14 Fe 2b 0.500000 0.500000 0.499040 1.91 . .
15 Fe 2a 0.000000 0.000000 0.499180 1.93 . .
16 Fe 2a 0.000000 0.500000 0.999180 1.93 . .
17 Fe 2b 0.500000 0.000000 0.794110 2.03 . .
18 Fe 2b 0.500000 0.500000 0.294110 2.03 . .
19 Fe 2a 0.000000 0.000000 0.106590 2.15 . .
20 Fe 2a 0.000000 0.500000 0.606590 2.15 . .
21 Fe 2a 0.000000 0.000000 0.293730 2.01 . .
22 Fe 2a 0.000000 0.500000 0.793730 2.01 . .
23 Fe 2b 0.500000 0.000000 0.402740 2.42 . .
24 Fe 2b 0.500000 0.500000 0.902740 2.42 . .
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 9.17 .
1 N 2a 3 N 2b 5.62 .
1 N 2a 4 N 2b 4.55 .
1 N 2a 5 Co 2a 5.51 .
1 N 2a 6 Co 2a 3.95 .
1 N 2a 7 Co 2b 3.91 .
1 N 2a 8 Co 2b 6.15 .
1 N 2a 9 Co 2b 7.41 .
1 N 2a 10 Co 2b 3.22 .
1 N 2a 11 Co 2a 1.89 .
1 N 2a 12 Co 2a 7.33 .
1 N 2a 13 Fe 2b 1.88 .
1 N 2a 14 Fe 2b 9.35 .
1 N 2a 15 Fe 2a 8.97 .
1 N 2a 16 Fe 2a 1.88 .
1 N 2a 17 Fe 2b 4.15 .
1 N 2a 18 Fe 2b 5.91 .
1 N 2a 19 Fe 2a 1.91 .
1 N 2a 20 Fe 2a 7.31 .
1 N 2a 21 Fe 2a 5.28 .
1 N 2a 22 Fe 2a 4.15 .
1 N 2a 23 Fe 2b 7.47 .
1 N 2a 24 Fe 2b 3.18 .
2 N 2a 3 N 2b 4.55 .
2 N 2a 4 N 2b 5.62 .
2 N 2a 5 Co 2a 3.95 .
2 N 2a 6 Co 2a 5.51 .
2 N 2a 7 Co 2b 6.15 .
2 N 2a 8 Co 2b 3.91 .
2 N 2a 9 Co 2b 3.22 .
2 N 2a 10 Co 2b 7.41 .
2 N 2a 11 Co 2a 7.33 .
2 N 2a 12 Co 2a 1.89 .
2 N 2a 13 Fe 2b 9.35 .
2 N 2a 14 Fe 2b 1.88 .
2 N 2a 15 Fe 2a 1.88 .
2 N 2a 16 Fe 2a 8.97 .
2 N 2a 17 Fe 2b 5.91 .
2 N 2a 18 Fe 2b 4.15 .
2 N 2a 19 Fe 2a 7.31 .
2 N 2a 20 Fe 2a 1.91 .
2 N 2a 21 Fe 2a 4.15 .
2 N 2a 22 Fe 2a 5.28 .
2 N 2a 23 Fe 2b 3.18 .
2 N 2a 24 Fe 2b 7.47 .
3 N 2b 4 N 2b 9.17 .
3 N 2b 5 Co 2a 7.40 .
3 N 2b 6 Co 2a 3.22 .
3 N 2b 7 Co 2b 1.86 .
3 N 2b 8 Co 2b 7.37 .
3 N 2b 9 Co 2b 5.51 .
3 N 2b 10 Co 2b 3.95 .
3 N 2b 11 Co 2a 7.43 .
3 N 2b 12 Co 2a 3.21 .
3 N 2b 13 Fe 2b 5.31 .
3 N 2b 14 Fe 2b 4.12 .
3 N 2b 15 Fe 2a 4.13 .
3 N 2b 16 Fe 2a 5.93 .
3 N 2b 17 Fe 2b 8.97 .
3 N 2b 18 Fe 2b 1.88 .
3 N 2b 19 Fe 2a 3.86 .
3 N 2b 20 Fe 2a 6.20 .
3 N 2b 21 Fe 2a 1.88 .
3 N 2b 22 Fe 2a 9.35 .
3 N 2b 23 Fe 2b 1.94 .
3 N 2b 24 Fe 2b 7.28 .
4 N 2b 5 Co 2a 3.22 .
4 N 2b 6 Co 2a 7.40 .
4 N 2b 7 Co 2b 7.37 .
4 N 2b 8 Co 2b 1.86 .
4 N 2b 9 Co 2b 3.95 .
4 N 2b 10 Co 2b 5.51 .
4 N 2b 11 Co 2a 3.21 .
4 N 2b 12 Co 2a 7.43 .
4 N 2b 13 Fe 2b 4.12 .
4 N 2b 14 Fe 2b 5.31 .
4 N 2b 15 Fe 2a 5.93 .
4 N 2b 16 Fe 2a 4.13 .
4 N 2b 17 Fe 2b 1.88 .
4 N 2b 18 Fe 2b 8.97 .
4 N 2b 19 Fe 2a 6.20 .
4 N 2b 20 Fe 2a 3.86 .
4 N 2b 21 Fe 2a 9.35 .
4 N 2b 22 Fe 2a 1.88 .
4 N 2b 23 Fe 2b 7.28 .
4 N 2b 24 Fe 2b 1.94 .
5 Co 2a 6 Co 2a 9.17 .
5 Co 2a 7 Co 2b 9.14 .
5 Co 2a 8 Co 2b 2.66 .
5 Co 2a 9 Co 2b 2.50 .
5 Co 2a 10 Co 2b 7.79 .
5 Co 2a 11 Co 2a 3.62 .
5 Co 2a 12 Co 2a 5.68 .
5 Co 2a 13 Fe 2b 5.80 .
5 Co 2a 14 Fe 2b 4.38 .
5 Co 2a 15 Fe 2a 3.49 .
5 Co 2a 16 Fe 2a 5.81 .
5 Co 2a 17 Fe 2b 2.61 .
5 Co 2a 18 Fe 2b 7.65 .
5 Co 2a 19 Fe 2a 7.42 .
5 Co 2a 20 Fe 2a 2.44 .
5 Co 2a 21 Fe 2a 7.18 .
5 Co 2a 22 Fe 2a 2.60 .
5 Co 2a 23 Fe 2b 5.55 .
5 Co 2a 24 Fe 2b 4.61 .
6 Co 2a 7 Co 2b 2.66 .
6 Co 2a 8 Co 2b 9.14 .
6 Co 2a 9 Co 2b 7.79 .
6 Co 2a 10 Co 2b 2.50 .
6 Co 2a 11 Co 2a 5.68 .
6 Co 2a 12 Co 2a 3.62 .
6 Co 2a 13 Fe 2b 4.38 .
6 Co 2a 14 Fe 2b 5.80 .
6 Co 2a 15 Fe 2a 5.81 .
6 Co 2a 16 Fe 2a 3.49 .
6 Co 2a 17 Fe 2b 7.65 .
6 Co 2a 18 Fe 2b 2.61 .
6 Co 2a 19 Fe 2a 2.44 .
6 Co 2a 20 Fe 2a 7.42 .
6 Co 2a 21 Fe 2a 2.60 .
6 Co 2a 22 Fe 2a 7.18 .
6 Co 2a 23 Fe 2b 4.61 .
6 Co 2a 24 Fe 2b 5.55 .
7 Co 2b 8 Co 2b 9.17 .
7 Co 2b 9 Co 2b 7.36 .
7 Co 2b 10 Co 2b 2.48 .
7 Co 2b 11 Co 2a 5.65 .
7 Co 2b 12 Co 2a 4.52 .
7 Co 2b 13 Fe 2b 3.45 .
7 Co 2b 14 Fe 2b 5.84 .
7 Co 2b 15 Fe 2a 5.84 .
7 Co 2b 16 Fe 2a 4.35 .
7 Co 2b 17 Fe 2b 7.13 .
7 Co 2b 18 Fe 2b 2.63 .
7 Co 2b 19 Fe 2a 2.42 .
7 Co 2b 20 Fe 2a 7.92 .
7 Co 2b 21 Fe 2a 2.63 .
7 Co 2b 22 Fe 2a 7.62 .
7 Co 2b 23 Fe 2b 3.80 .
7 Co 2b 24 Fe 2b 5.51 .
8 Co 2b 9 Co 2b 2.48 .
8 Co 2b 10 Co 2b 7.36 .
8 Co 2b 11 Co 2a 4.52 .
8 Co 2b 12 Co 2a 5.65 .
8 Co 2b 13 Fe 2b 5.84 .
8 Co 2b 14 Fe 2b 3.45 .
8 Co 2b 15 Fe 2a 4.35 .
8 Co 2b 16 Fe 2a 5.84 .
8 Co 2b 17 Fe 2b 2.63 .
8 Co 2b 18 Fe 2b 7.13 .
8 Co 2b 19 Fe 2a 7.92 .
8 Co 2b 20 Fe 2a 2.42 .
8 Co 2b 21 Fe 2a 7.62 .
8 Co 2b 22 Fe 2a 2.63 .
8 Co 2b 23 Fe 2b 5.51 .
8 Co 2b 24 Fe 2b 3.80 .
9 Co 2b 10 Co 2b 9.17 .
9 Co 2b 11 Co 2a 5.59 .
9 Co 2b 12 Co 2a 4.56 .
9 Co 2b 13 Fe 2b 7.15 .
9 Co 2b 14 Fe 2b 2.62 .
9 Co 2b 15 Fe 2a 2.62 .
9 Co 2b 16 Fe 2a 7.63 .
9 Co 2b 17 Fe 2b 3.46 .
9 Co 2b 18 Fe 2b 5.83 .
9 Co 2b 19 Fe 2a 9.08 .
9 Co 2b 20 Fe 2a 2.66 .
9 Co 2b 21 Fe 2a 5.83 .
9 Co 2b 22 Fe 2a 4.36 .
9 Co 2b 23 Fe 2b 3.56 .
9 Co 2b 24 Fe 2b 5.73 .
10 Co 2b 11 Co 2a 4.56 .
10 Co 2b 12 Co 2a 5.59 .
10 Co 2b 13 Fe 2b 2.62 .
10 Co 2b 14 Fe 2b 7.15 .
10 Co 2b 15 Fe 2a 7.63 .
10 Co 2b 16 Fe 2a 2.62 .
10 Co 2b 17 Fe 2b 5.83 .
10 Co 2b 18 Fe 2b 3.46 .
10 Co 2b 19 Fe 2a 2.66 .
10 Co 2b 20 Fe 2a 9.08 .
10 Co 2b 21 Fe 2a 4.36 .
10 Co 2b 22 Fe 2a 5.83 .
10 Co 2b 23 Fe 2b 5.73 .
10 Co 2b 24 Fe 2b 3.56 .
11 Co 2a 12 Co 2a 9.17 .
11 Co 2a 13 Fe 2b 2.66 .
11 Co 2a 14 Fe 2b 7.58 .
11 Co 2a 15 Fe 2a 7.10 .
11 Co 2a 16 Fe 2a 2.66 .
11 Co 2a 17 Fe 2b 2.60 .
11 Co 2a 18 Fe 2b 7.65 .
11 Co 2a 19 Fe 2a 3.81 .
11 Co 2a 20 Fe 2a 5.50 .
11 Co 2a 21 Fe 2a 7.17 .
11 Co 2a 22 Fe 2a 2.61 .
11 Co 2a 23 Fe 2b 9.03 .
11 Co 2a 24 Fe 2b 2.66 .
12 Co 2a 13 Fe 2b 7.58 .
12 Co 2a 14 Fe 2b 2.66 .
12 Co 2a 15 Fe 2a 2.66 .
12 Co 2a 16 Fe 2a 7.10 .
12 Co 2a 17 Fe 2b 7.65 .
12 Co 2a 18 Fe 2b 2.60 .
12 Co 2a 19 Fe 2a 5.50 .
12 Co 2a 20 Fe 2a 3.81 .
12 Co 2a 21 Fe 2a 2.61 .
12 Co 2a 22 Fe 2a 7.17 .
12 Co 2a 23 Fe 2b 2.66 .
12 Co 2a 24 Fe 2b 9.03 .
13 Fe 2b 14 Fe 2b 9.17 .
13 Fe 2b 15 Fe 2a 9.17 .
13 Fe 2b 16 Fe 2a 2.66 .
13 Fe 2b 17 Fe 2b 3.68 .
13 Fe 2b 18 Fe 2b 5.62 .
13 Fe 2b 19 Fe 2a 2.69 .
13 Fe 2b 20 Fe 2a 7.53 .
13 Fe 2b 21 Fe 2a 5.62 .
13 Fe 2b 22 Fe 2a 4.54 .
13 Fe 2b 23 Fe 2b 7.25 .
13 Fe 2b 24 Fe 2b 2.55 .
14 Fe 2b 15 Fe 2a 2.66 .
14 Fe 2b 16 Fe 2a 9.17 .
14 Fe 2b 17 Fe 2b 5.62 .
14 Fe 2b 18 Fe 2b 3.68 .
14 Fe 2b 19 Fe 2a 7.53 .
14 Fe 2b 20 Fe 2a 2.69 .
14 Fe 2b 21 Fe 2a 4.54 .
14 Fe 2b 22 Fe 2a 5.62 .
14 Fe 2b 23 Fe 2b 2.55 .
14 Fe 2b 24 Fe 2b 7.25 .
15 Fe 2a 16 Fe 2a 9.17 .
15 Fe 2a 17 Fe 2b 5.62 .
15 Fe 2a 18 Fe 2b 4.54 .
15 Fe 2a 19 Fe 2a 7.05 .
15 Fe 2a 20 Fe 2a 2.69 .
15 Fe 2a 21 Fe 2a 3.69 .
15 Fe 2a 22 Fe 2a 5.61 .
15 Fe 2a 23 Fe 2b 2.56 .
15 Fe 2a 24 Fe 2b 7.72 .
16 Fe 2a 17 Fe 2b 4.54 .
16 Fe 2a 18 Fe 2b 5.62 .
16 Fe 2a 19 Fe 2a 2.69 .
16 Fe 2a 20 Fe 2a 7.05 .
16 Fe 2a 21 Fe 2a 5.61 .
16 Fe 2a 22 Fe 2a 3.69 .
16 Fe 2a 23 Fe 2b 7.72 .
16 Fe 2a 24 Fe 2b 2.56 .
17 Fe 2b 18 Fe 2b 9.17 .
17 Fe 2b 19 Fe 2a 5.92 .
17 Fe 2b 20 Fe 2a 4.29 .
17 Fe 2b 21 Fe 2a 9.17 .
17 Fe 2b 22 Fe 2a 2.66 .
17 Fe 2b 23 Fe 2b 7.03 .
17 Fe 2b 24 Fe 2b 2.71 .
18 Fe 2b 19 Fe 2a 4.29 .
18 Fe 2b 20 Fe 2a 5.92 .
18 Fe 2b 21 Fe 2a 2.66 .
18 Fe 2b 22 Fe 2a 9.17 .
18 Fe 2b 23 Fe 2b 2.71 .
18 Fe 2b 24 Fe 2b 7.03 .
19 Fe 2a 20 Fe 2a 9.17 .
19 Fe 2a 21 Fe 2a 3.36 .
19 Fe 2a 22 Fe 2a 5.92 .
19 Fe 2a 23 Fe 2b 5.64 .
19 Fe 2a 24 Fe 2b 4.52 .
20 Fe 2a 21 Fe 2a 5.92 .
20 Fe 2a 22 Fe 2a 3.36 .
20 Fe 2a 23 Fe 2b 4.52 .
20 Fe 2a 24 Fe 2b 5.64 .
21 Fe 2a 22 Fe 2a 9.17 .
21 Fe 2a 23 Fe 2b 2.71 .
21 Fe 2a 24 Fe 2b 7.51 .
22 Fe 2a 23 Fe 2b 7.51 .
22 Fe 2a 24 Fe 2b 2.71 .
23 Fe 2b 24 Fe 2b 9.17 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: