Material:

Fe3Co2N

ID:

MMD-439

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)

3.7480

b (Å)

3.7670

c (Å)

17.9231

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

253.051

Density (g/cm3)

7.859

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-14.3 meV/atom

Formation energy above hull

75.5 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

38.60 μB/cell

Averaged magnetic moment

1.61 μB/atom

Magnetic polarization, Js = μ0Ms

1.78 T (= 1416.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.65 MJ/m3 (= 2.61 meV/cell)

Magnetic anisotropy constant, Kb-c

1.48 MJ/m3 (= 2.34 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.17 MJ/m3 (= -0.27 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.81

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 0.294850 0.02 . .
4 N 2b 0.500000 0.500000 0.794850 0.02 . .
5 Co 2b 0.500000 0.000000 0.601050 1.72 . .
6 Co 2b 0.500000 0.500000 0.101050 1.72 . .
7 Co 2a 0.000000 0.000000 0.103610 1.25 . .
8 Co 2a 0.000000 0.500000 0.603610 1.25 . .
9 Co 2b 0.500000 0.000000 0.190800 1.22 . .
10 Co 2b 0.500000 0.500000 0.690800 1.22 . .
11 Co 2b 0.500000 0.000000 0.400400 1.46 . .
12 Co 2b 0.500000 0.500000 0.900400 1.46 . .
13 Fe 2a 0.000000 0.000000 0.295520 1.79 . .
14 Fe 2a 0.000000 0.500000 0.795520 1.79 . .
15 Fe 2b 0.500000 0.000000 0.795630 1.84 . .
16 Fe 2b 0.500000 0.500000 0.295630 1.84 . .
17 Fe 2a 0.000000 0.000000 0.501540 2.05 . .
18 Fe 2a 0.000000 0.500000 0.001540 2.05 . .
19 Fe 2b 0.500000 0.000000 0.000850 1.98 . .
20 Fe 2b 0.500000 0.500000 0.500850 1.98 . .
21 Fe 2a 0.000000 0.000000 0.691750 2.57 . .
22 Fe 2a 0.000000 0.500000 0.191750 2.57 . .
23 Fe 2a 0.000000 0.000000 0.891470 2.43 . .
24 Fe 2a 0.000000 0.500000 0.391470 2.43 . .
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 9.16 .
1 N 2a 3 N 2b 5.61 .
1 N 2a 4 N 2b 4.54 .
1 N 2a 5 Co 2b 7.39 .
1 N 2a 6 Co 2b 3.22 .
1 N 2a 7 Co 2a 1.86 .
1 N 2a 8 Co 2a 7.35 .
1 N 2a 9 Co 2b 3.90 .
1 N 2a 10 Co 2b 6.15 .
1 N 2a 11 Co 2b 7.42 .
1 N 2a 12 Co 2b 3.20 .
1 N 2a 13 Fe 2a 5.30 .
1 N 2a 14 Fe 2a 4.12 .
1 N 2a 15 Fe 2b 4.11 .
1 N 2a 16 Fe 2b 5.93 .
1 N 2a 17 Fe 2a 8.93 .
1 N 2a 18 Fe 2a 1.88 .
1 N 2a 19 Fe 2b 1.87 .
1 N 2a 20 Fe 2b 9.33 .
1 N 2a 21 Fe 2a 5.52 .
1 N 2a 22 Fe 2a 3.92 .
1 N 2a 23 Fe 2a 1.95 .
1 N 2a 24 Fe 2a 7.26 .
2 N 2a 3 N 2b 4.54 .
2 N 2a 4 N 2b 5.61 .
2 N 2a 5 Co 2b 3.22 .
2 N 2a 6 Co 2b 7.39 .
2 N 2a 7 Co 2a 7.35 .
2 N 2a 8 Co 2a 1.86 .
2 N 2a 9 Co 2b 6.15 .
2 N 2a 10 Co 2b 3.90 .
2 N 2a 11 Co 2b 3.20 .
2 N 2a 12 Co 2b 7.42 .
2 N 2a 13 Fe 2a 4.12 .
2 N 2a 14 Fe 2a 5.30 .
2 N 2a 15 Fe 2b 5.93 .
2 N 2a 16 Fe 2b 4.11 .
2 N 2a 17 Fe 2a 1.88 .
2 N 2a 18 Fe 2a 8.93 .
2 N 2a 19 Fe 2b 9.33 .
2 N 2a 20 Fe 2b 1.87 .
2 N 2a 21 Fe 2a 3.92 .
2 N 2a 22 Fe 2a 5.52 .
2 N 2a 23 Fe 2a 7.26 .
2 N 2a 24 Fe 2a 1.95 .
3 N 2b 4 N 2b 9.16 .
3 N 2b 5 Co 2b 5.49 .
3 N 2b 6 Co 2b 3.95 .
3 N 2b 7 Co 2a 3.91 .
3 N 2b 8 Co 2a 6.14 .
3 N 2b 9 Co 2b 1.86 .
3 N 2b 10 Co 2b 7.34 .
3 N 2b 11 Co 2b 1.89 .
3 N 2b 12 Co 2b 7.32 .
3 N 2b 13 Fe 2a 1.87 .
3 N 2b 14 Fe 2a 9.34 .
3 N 2b 15 Fe 2b 8.95 .
3 N 2b 16 Fe 2b 1.88 .
3 N 2b 17 Fe 2a 4.15 .
3 N 2b 18 Fe 2a 5.89 .
3 N 2b 19 Fe 2b 5.27 .
3 N 2b 20 Fe 2b 4.14 .
3 N 2b 21 Fe 2a 7.36 .
3 N 2b 22 Fe 2a 3.24 .
3 N 2b 23 Fe 2a 7.47 .
3 N 2b 24 Fe 2a 3.17 .
4 N 2b 5 Co 2b 3.95 .
4 N 2b 6 Co 2b 5.49 .
4 N 2b 7 Co 2a 6.14 .
4 N 2b 8 Co 2a 3.91 .
4 N 2b 9 Co 2b 7.34 .
4 N 2b 10 Co 2b 1.86 .
4 N 2b 11 Co 2b 7.32 .
4 N 2b 12 Co 2b 1.89 .
4 N 2b 13 Fe 2a 9.34 .
4 N 2b 14 Fe 2a 1.87 .
4 N 2b 15 Fe 2b 1.88 .
4 N 2b 16 Fe 2b 8.95 .
4 N 2b 17 Fe 2a 5.89 .
4 N 2b 18 Fe 2a 4.15 .
4 N 2b 19 Fe 2b 4.14 .
4 N 2b 20 Fe 2b 5.27 .
4 N 2b 21 Fe 2a 3.24 .
4 N 2b 22 Fe 2a 7.36 .
4 N 2b 23 Fe 2a 3.17 .
4 N 2b 24 Fe 2a 7.47 .
5 Co 2b 6 Co 2b 9.16 .
5 Co 2b 7 Co 2a 9.11 .
5 Co 2b 8 Co 2a 2.66 .
5 Co 2b 9 Co 2b 7.35 .
5 Co 2b 10 Co 2b 2.48 .
5 Co 2b 11 Co 2b 3.60 .
5 Co 2b 12 Co 2b 5.69 .
5 Co 2b 13 Fe 2a 5.79 .
5 Co 2b 14 Fe 2a 4.38 .
5 Co 2b 15 Fe 2b 3.49 .
5 Co 2b 16 Fe 2b 5.79 .
5 Co 2b 17 Fe 2a 2.59 .
5 Co 2b 18 Fe 2a 7.65 .
5 Co 2b 19 Fe 2b 7.17 .
5 Co 2b 20 Fe 2b 2.60 .
5 Co 2b 21 Fe 2a 2.48 .
5 Co 2b 22 Fe 2a 7.80 .
5 Co 2b 23 Fe 2a 5.53 .
5 Co 2b 24 Fe 2a 4.60 .
6 Co 2b 7 Co 2a 2.66 .
6 Co 2b 8 Co 2a 9.11 .
6 Co 2b 9 Co 2b 2.48 .
6 Co 2b 10 Co 2b 7.35 .
6 Co 2b 11 Co 2b 5.69 .
6 Co 2b 12 Co 2b 3.60 .
6 Co 2b 13 Fe 2a 4.38 .
6 Co 2b 14 Fe 2a 5.79 .
6 Co 2b 15 Fe 2b 5.79 .
6 Co 2b 16 Fe 2b 3.49 .
6 Co 2b 17 Fe 2a 7.65 .
6 Co 2b 18 Fe 2a 2.59 .
6 Co 2b 19 Fe 2b 2.60 .
6 Co 2b 20 Fe 2b 7.17 .
6 Co 2b 21 Fe 2a 7.80 .
6 Co 2b 22 Fe 2a 2.48 .
6 Co 2b 23 Fe 2a 4.60 .
6 Co 2b 24 Fe 2a 5.53 .
7 Co 2a 8 Co 2a 9.16 .
7 Co 2a 9 Co 2b 2.44 .
7 Co 2a 10 Co 2b 7.86 .
7 Co 2a 11 Co 2b 5.64 .
7 Co 2a 12 Co 2b 4.51 .
7 Co 2a 13 Fe 2a 3.44 .
7 Co 2a 14 Fe 2a 5.83 .
7 Co 2a 15 Fe 2b 5.83 .
7 Co 2a 16 Fe 2b 4.35 .
7 Co 2a 17 Fe 2a 7.13 .
7 Co 2a 18 Fe 2a 2.63 .
7 Co 2a 19 Fe 2b 2.63 .
7 Co 2a 20 Fe 2b 7.60 .
7 Co 2a 21 Fe 2a 7.38 .
7 Co 2a 22 Fe 2a 2.46 .
7 Co 2a 23 Fe 2a 3.80 .
7 Co 2a 24 Fe 2a 5.49 .
8 Co 2a 9 Co 2b 7.86 .
8 Co 2a 10 Co 2b 2.44 .
8 Co 2a 11 Co 2b 4.51 .
8 Co 2a 12 Co 2b 5.64 .
8 Co 2a 13 Fe 2a 5.83 .
8 Co 2a 14 Fe 2a 3.44 .
8 Co 2a 15 Fe 2b 4.35 .
8 Co 2a 16 Fe 2b 5.83 .
8 Co 2a 17 Fe 2a 2.63 .
8 Co 2a 18 Fe 2a 7.13 .
8 Co 2a 19 Fe 2b 7.60 .
8 Co 2a 20 Fe 2b 2.63 .
8 Co 2a 21 Fe 2a 2.46 .
8 Co 2a 22 Fe 2a 7.38 .
8 Co 2a 23 Fe 2a 5.49 .
8 Co 2a 24 Fe 2a 3.80 .
9 Co 2b 10 Co 2b 9.16 .
9 Co 2b 11 Co 2b 3.76 .
9 Co 2b 12 Co 2b 5.54 .
9 Co 2b 13 Fe 2a 2.65 .
9 Co 2b 14 Fe 2a 7.57 .
9 Co 2b 15 Fe 2b 7.08 .
9 Co 2b 16 Fe 2b 2.66 .
9 Co 2b 17 Fe 2a 5.88 .
9 Co 2b 18 Fe 2a 4.31 .
9 Co 2b 19 Fe 2b 3.40 .
9 Co 2b 20 Fe 2b 5.87 .
9 Co 2b 21 Fe 2a 9.14 .
9 Co 2b 22 Fe 2a 2.66 .
9 Co 2b 23 Fe 2a 5.68 .
9 Co 2b 24 Fe 2a 4.47 .
10 Co 2b 11 Co 2b 5.54 .
10 Co 2b 12 Co 2b 3.76 .
10 Co 2b 13 Fe 2a 7.57 .
10 Co 2b 14 Fe 2a 2.65 .
10 Co 2b 15 Fe 2b 2.66 .
10 Co 2b 16 Fe 2b 7.08 .
10 Co 2b 17 Fe 2a 4.31 .
10 Co 2b 18 Fe 2a 5.88 .
10 Co 2b 19 Fe 2b 5.87 .
10 Co 2b 20 Fe 2b 3.40 .
10 Co 2b 21 Fe 2a 2.66 .
10 Co 2b 22 Fe 2a 9.14 .
10 Co 2b 23 Fe 2a 4.47 .
10 Co 2b 24 Fe 2a 5.68 .
11 Co 2b 12 Co 2b 9.16 .
11 Co 2b 13 Fe 2a 2.65 .
11 Co 2b 14 Fe 2a 7.56 .
11 Co 2b 15 Fe 2b 7.08 .
11 Co 2b 16 Fe 2b 2.66 .
11 Co 2b 17 Fe 2a 2.61 .
11 Co 2b 18 Fe 2a 7.63 .
11 Co 2b 19 Fe 2b 7.16 .
11 Co 2b 20 Fe 2b 2.61 .
11 Co 2b 21 Fe 2a 5.55 .
11 Co 2b 22 Fe 2a 4.59 .
11 Co 2b 23 Fe 2a 9.00 .
11 Co 2b 24 Fe 2a 2.66 .
12 Co 2b 13 Fe 2a 7.56 .
12 Co 2b 14 Fe 2a 2.65 .
12 Co 2b 15 Fe 2b 2.66 .
12 Co 2b 16 Fe 2b 7.08 .
12 Co 2b 17 Fe 2a 7.63 .
12 Co 2b 18 Fe 2a 2.61 .
12 Co 2b 19 Fe 2b 2.61 .
12 Co 2b 20 Fe 2b 7.16 .
12 Co 2b 21 Fe 2a 4.59 .
12 Co 2b 22 Fe 2a 5.55 .
12 Co 2b 23 Fe 2a 2.66 .
12 Co 2b 24 Fe 2a 9.00 .
13 Fe 2a 14 Fe 2a 9.16 .
13 Fe 2a 15 Fe 2b 9.15 .
13 Fe 2a 16 Fe 2b 2.66 .
13 Fe 2a 17 Fe 2a 3.69 .
13 Fe 2a 18 Fe 2a 5.60 .
13 Fe 2a 19 Fe 2b 5.60 .
13 Fe 2a 20 Fe 2b 4.54 .
13 Fe 2a 21 Fe 2a 7.10 .
13 Fe 2a 22 Fe 2a 2.65 .
13 Fe 2a 23 Fe 2a 7.24 .
13 Fe 2a 24 Fe 2a 2.55 .
14 Fe 2a 15 Fe 2b 2.66 .
14 Fe 2a 16 Fe 2b 9.15 .
14 Fe 2a 17 Fe 2a 5.60 .
14 Fe 2a 18 Fe 2a 3.69 .
14 Fe 2a 19 Fe 2b 4.54 .
14 Fe 2a 20 Fe 2b 5.60 .
14 Fe 2a 21 Fe 2a 2.65 .
14 Fe 2a 22 Fe 2a 7.10 .
14 Fe 2a 23 Fe 2a 2.55 .
14 Fe 2a 24 Fe 2a 7.24 .
15 Fe 2b 16 Fe 2b 9.16 .
15 Fe 2b 17 Fe 2a 5.59 .
15 Fe 2b 18 Fe 2a 4.55 .
15 Fe 2b 19 Fe 2b 3.68 .
15 Fe 2b 20 Fe 2b 5.61 .
15 Fe 2b 21 Fe 2a 2.64 .
15 Fe 2b 22 Fe 2a 7.58 .
15 Fe 2b 23 Fe 2a 2.54 .
15 Fe 2b 24 Fe 2a 7.72 .
16 Fe 2b 17 Fe 2a 4.55 .
16 Fe 2b 18 Fe 2a 5.59 .
16 Fe 2b 19 Fe 2b 5.61 .
16 Fe 2b 20 Fe 2b 3.68 .
16 Fe 2b 21 Fe 2a 7.58 .
16 Fe 2b 22 Fe 2a 2.64 .
16 Fe 2b 23 Fe 2a 7.72 .
16 Fe 2b 24 Fe 2a 2.54 .
17 Fe 2a 18 Fe 2a 9.16 .
17 Fe 2a 19 Fe 2b 9.14 .
17 Fe 2a 20 Fe 2b 2.66 .
17 Fe 2a 21 Fe 2a 3.41 .
17 Fe 2a 22 Fe 2a 5.86 .
17 Fe 2a 23 Fe 2a 6.99 .
17 Fe 2a 24 Fe 2a 2.73 .
18 Fe 2a 19 Fe 2b 2.66 .
18 Fe 2a 20 Fe 2b 9.14 .
18 Fe 2a 21 Fe 2a 5.86 .
18 Fe 2a 22 Fe 2a 3.41 .
18 Fe 2a 23 Fe 2a 2.73 .
18 Fe 2a 24 Fe 2a 6.99 .
19 Fe 2b 20 Fe 2b 9.16 .
19 Fe 2b 21 Fe 2a 5.85 .
19 Fe 2b 22 Fe 2a 4.33 .
19 Fe 2b 23 Fe 2a 2.71 .
19 Fe 2b 24 Fe 2a 7.49 .
20 Fe 2b 21 Fe 2a 4.33 .
20 Fe 2b 22 Fe 2a 5.85 .
20 Fe 2b 23 Fe 2a 7.49 .
20 Fe 2b 24 Fe 2a 2.71 .
21 Fe 2a 22 Fe 2a 9.16 .
21 Fe 2a 23 Fe 2a 3.58 .
21 Fe 2a 24 Fe 2a 5.70 .
22 Fe 2a 23 Fe 2a 5.70 .
22 Fe 2a 24 Fe 2a 3.58 .
23 Fe 2a 24 Fe 2a 9.16 .
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: