Material:

Fe2Co3N

ID:

MMD-435

Explore database:

Compounds with the same formula: Fe2Co3N (13 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

Fe2Co3N

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)

3.7620

b (Å)

3.7300

c (Å)

17.9955

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

252.518

Density (g/cm3)

7.957

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-5.6 meV/atom

Formation energy above hull

61.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe2Co3N

13 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

36.67 μB/cell

Averaged magnetic moment

1.53 μB/atom

Magnetic polarization, Js = μ0Ms

1.69 T (= 1344.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.59 MJ/m3 (= 0.93 meV/cell)

Magnetic anisotropy constant, Kb-c

0.47 MJ/m3 (= 0.74 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.12 MJ/m3 (= -0.19 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 0.06 . .
2 N 2a 0.000000 0.500000 0.500000 0.06 . .
3 N 2a 0.000000 0.000000 0.792070 0.03 . .
4 N 2a 0.000000 0.500000 0.292070 0.03 . .
5 Co 2a 0.000000 0.000000 0.103550 1.38 . .
6 Co 2a 0.000000 0.500000 0.603550 1.38 . .
7 Co 2a 0.000000 0.000000 0.896890 1.22 . .
8 Co 2a 0.000000 0.500000 0.396890 1.22 . .
9 Co 2b 0.500000 0.000000 0.191150 1.77 . .
10 Co 2b 0.500000 0.500000 0.691150 1.77 . .
11 Co 2a 0.000000 0.000000 0.499510 1.18 . .
12 Co 2a 0.000000 0.500000 0.999510 1.18 . .
13 Co 2a 0.000000 0.000000 0.687590 1.36 . .
14 Co 2a 0.000000 0.500000 0.187590 1.36 . .
15 Co 2b 0.500000 0.000000 0.601160 1.79 . .
16 Co 2b 0.500000 0.500000 0.101160 1.79 . .
17 Fe 2b 0.500000 0.000000 0.395430 2.72 . .
18 Fe 2b 0.500000 0.500000 0.895430 2.72 . .
19 Fe 2b 0.500000 0.000000 0.791730 2.00 . .
20 Fe 2b 0.500000 0.500000 0.291730 2.00 . .
21 Fe 2b 0.500000 0.000000 0.000960 2.06 . .
22 Fe 2b 0.500000 0.500000 0.500960 2.06 . .
23 Fe 2a 0.000000 0.000000 0.292070 1.92 . .
24 Fe 2a 0.000000 0.500000 0.792070 1.92 . .
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 9.19 .
1 N 2a 3 N 2a 3.74 .
1 N 2a 4 N 2a 5.58 .
1 N 2a 5 Co 2a 1.86 .
1 N 2a 6 Co 2a 7.37 .
1 N 2a 7 Co 2a 1.86 .
1 N 2a 8 Co 2a 7.38 .
1 N 2a 9 Co 2b 3.92 .
1 N 2a 10 Co 2b 6.16 .
1 N 2a 11 Co 2a 8.99 .
1 N 2a 12 Co 2a 1.87 .
1 N 2a 13 Co 2a 5.62 .
1 N 2a 14 Co 2a 3.86 .
1 N 2a 15 Co 2b 7.42 .
1 N 2a 16 Co 2b 3.21 .
1 N 2a 17 Fe 2b 7.36 .
1 N 2a 18 Fe 2b 3.25 .
1 N 2a 19 Fe 2b 4.19 .
1 N 2a 20 Fe 2b 5.88 .
1 N 2a 21 Fe 2b 1.88 .
1 N 2a 22 Fe 2b 9.36 .
1 N 2a 23 Fe 2a 5.26 .
1 N 2a 24 Fe 2a 4.18 .
2 N 2a 3 N 2a 5.58 .
2 N 2a 4 N 2a 3.74 .
2 N 2a 5 Co 2a 7.37 .
2 N 2a 6 Co 2a 1.86 .
2 N 2a 7 Co 2a 7.38 .
2 N 2a 8 Co 2a 1.86 .
2 N 2a 9 Co 2b 6.16 .
2 N 2a 10 Co 2b 3.92 .
2 N 2a 11 Co 2a 1.87 .
2 N 2a 12 Co 2a 8.99 .
2 N 2a 13 Co 2a 3.86 .
2 N 2a 14 Co 2a 5.62 .
2 N 2a 15 Co 2b 3.21 .
2 N 2a 16 Co 2b 7.42 .
2 N 2a 17 Fe 2b 3.25 .
2 N 2a 18 Fe 2b 7.36 .
2 N 2a 19 Fe 2b 5.88 .
2 N 2a 20 Fe 2b 4.19 .
2 N 2a 21 Fe 2b 9.36 .
2 N 2a 22 Fe 2b 1.88 .
2 N 2a 23 Fe 2a 4.18 .
2 N 2a 24 Fe 2a 5.26 .
3 N 2a 4 N 2a 9.19 .
3 N 2a 5 Co 2a 5.61 .
3 N 2a 6 Co 2a 3.87 .
3 N 2a 7 Co 2a 1.89 .
3 N 2a 8 Co 2a 7.35 .
3 N 2a 9 Co 2b 7.42 .
3 N 2a 10 Co 2b 3.21 .
3 N 2a 11 Co 2a 5.26 .
3 N 2a 12 Co 2a 4.17 .
3 N 2a 13 Co 2a 1.88 .
3 N 2a 14 Co 2a 7.36 .
3 N 2a 15 Co 2b 3.92 .
3 N 2a 16 Co 2b 6.16 .
3 N 2a 17 Fe 2b 7.38 .
3 N 2a 18 Fe 2b 3.24 .
3 N 2a 19 Fe 2b 1.88 .
3 N 2a 20 Fe 2b 9.37 .
3 N 2a 21 Fe 2b 4.20 .
3 N 2a 22 Fe 2b 5.87 .
3 N 2a 23 Fe 2a 9.00 .
3 N 2a 24 Fe 2a 1.86 .
4 N 2a 5 Co 2a 3.87 .
4 N 2a 6 Co 2a 5.61 .
4 N 2a 7 Co 2a 7.35 .
4 N 2a 8 Co 2a 1.89 .
4 N 2a 9 Co 2b 3.21 .
4 N 2a 10 Co 2b 7.42 .
4 N 2a 11 Co 2a 4.17 .
4 N 2a 12 Co 2a 5.26 .
4 N 2a 13 Co 2a 7.36 .
4 N 2a 14 Co 2a 1.88 .
4 N 2a 15 Co 2b 6.16 .
4 N 2a 16 Co 2b 3.92 .
4 N 2a 17 Fe 2b 3.24 .
4 N 2a 18 Fe 2b 7.38 .
4 N 2a 19 Fe 2b 9.37 .
4 N 2a 20 Fe 2b 1.88 .
4 N 2a 21 Fe 2b 5.87 .
4 N 2a 22 Fe 2b 4.20 .
4 N 2a 23 Fe 2a 1.86 .
4 N 2a 24 Fe 2a 9.00 .
5 Co 2a 6 Co 2a 9.19 .
5 Co 2a 7 Co 2a 3.72 .
5 Co 2a 8 Co 2a 5.60 .
5 Co 2a 9 Co 2b 2.45 .
5 Co 2a 10 Co 2b 7.88 .
5 Co 2a 11 Co 2a 7.13 .
5 Co 2a 12 Co 2a 2.64 .
5 Co 2a 13 Co 2a 7.49 .
5 Co 2a 14 Co 2a 2.40 .
5 Co 2a 15 Co 2b 9.15 .
5 Co 2a 16 Co 2b 2.65 .
5 Co 2a 17 Fe 2b 5.58 .
5 Co 2a 18 Fe 2b 4.59 .
5 Co 2a 19 Fe 2b 5.92 .
5 Co 2a 20 Fe 2b 4.30 .
5 Co 2a 21 Fe 2b 2.64 .
5 Co 2a 22 Fe 2b 7.63 .
5 Co 2a 23 Fe 2a 3.39 .
5 Co 2a 24 Fe 2a 5.91 .
6 Co 2a 7 Co 2a 5.60 .
6 Co 2a 8 Co 2a 3.72 .
6 Co 2a 9 Co 2b 7.88 .
6 Co 2a 10 Co 2b 2.45 .
6 Co 2a 11 Co 2a 2.64 .
6 Co 2a 12 Co 2a 7.13 .
6 Co 2a 13 Co 2a 2.40 .
6 Co 2a 14 Co 2a 7.49 .
6 Co 2a 15 Co 2b 2.65 .
6 Co 2a 16 Co 2b 9.15 .
6 Co 2a 17 Fe 2b 4.59 .
6 Co 2a 18 Fe 2b 5.58 .
6 Co 2a 19 Fe 2b 4.30 .
6 Co 2a 20 Fe 2b 5.92 .
6 Co 2a 21 Fe 2b 7.63 .
6 Co 2a 22 Fe 2b 2.64 .
6 Co 2a 23 Fe 2a 5.91 .
6 Co 2a 24 Fe 2a 3.39 .
7 Co 2a 8 Co 2a 9.19 .
7 Co 2a 9 Co 2b 5.62 .
7 Co 2a 10 Co 2b 4.55 .
7 Co 2a 11 Co 2a 7.15 .
7 Co 2a 12 Co 2a 2.62 .
7 Co 2a 13 Co 2a 3.77 .
7 Co 2a 14 Co 2a 5.55 .
7 Co 2a 15 Co 2b 5.64 .
7 Co 2a 16 Co 2b 4.53 .
7 Co 2a 17 Fe 2b 9.17 .
7 Co 2a 18 Fe 2b 2.65 .
7 Co 2a 19 Fe 2b 2.67 .
7 Co 2a 20 Fe 2b 7.58 .
7 Co 2a 21 Fe 2b 2.65 .
7 Co 2a 22 Fe 2b 7.60 .
7 Co 2a 23 Fe 2a 7.11 .
7 Co 2a 24 Fe 2a 2.65 .
8 Co 2a 9 Co 2b 4.55 .
8 Co 2a 10 Co 2b 5.62 .
8 Co 2a 11 Co 2a 2.62 .
8 Co 2a 12 Co 2a 7.15 .
8 Co 2a 13 Co 2a 5.55 .
8 Co 2a 14 Co 2a 3.77 .
8 Co 2a 15 Co 2b 4.53 .
8 Co 2a 16 Co 2b 5.64 .
8 Co 2a 17 Fe 2b 2.65 .
8 Co 2a 18 Fe 2b 9.17 .
8 Co 2a 19 Fe 2b 7.58 .
8 Co 2a 20 Fe 2b 2.67 .
8 Co 2a 21 Fe 2b 7.60 .
8 Co 2a 22 Fe 2b 2.65 .
8 Co 2a 23 Fe 2a 2.65 .
8 Co 2a 24 Fe 2a 7.11 .
9 Co 2b 10 Co 2b 9.19 .
9 Co 2b 11 Co 2a 5.86 .
9 Co 2b 12 Co 2a 4.35 .
9 Co 2b 13 Co 2a 9.13 .
9 Co 2b 14 Co 2a 2.65 .
9 Co 2b 15 Co 2b 7.38 .
9 Co 2b 16 Co 2b 2.47 .
9 Co 2b 17 Fe 2b 3.68 .
9 Co 2b 18 Fe 2b 5.64 .
9 Co 2b 19 Fe 2b 7.19 .
9 Co 2b 20 Fe 2b 2.60 .
9 Co 2b 21 Fe 2b 3.42 .
9 Co 2b 22 Fe 2b 5.88 .
9 Co 2b 23 Fe 2a 2.61 .
9 Co 2b 24 Fe 2a 7.65 .
10 Co 2b 11 Co 2a 4.35 .
10 Co 2b 12 Co 2a 5.86 .
10 Co 2b 13 Co 2a 2.65 .
10 Co 2b 14 Co 2a 9.13 .
10 Co 2b 15 Co 2b 2.47 .
10 Co 2b 16 Co 2b 7.38 .
10 Co 2b 17 Fe 2b 5.64 .
10 Co 2b 18 Fe 2b 3.68 .
10 Co 2b 19 Fe 2b 2.60 .
10 Co 2b 20 Fe 2b 7.19 .
10 Co 2b 21 Fe 2b 5.88 .
10 Co 2b 22 Fe 2b 3.42 .
10 Co 2b 23 Fe 2a 7.65 .
10 Co 2b 24 Fe 2a 2.61 .
11 Co 2a 12 Co 2a 9.19 .
11 Co 2a 13 Co 2a 3.38 .
11 Co 2a 14 Co 2a 5.91 .
11 Co 2a 15 Co 2b 2.62 .
11 Co 2a 16 Co 2b 7.64 .
11 Co 2a 17 Fe 2b 2.65 .
11 Co 2a 18 Fe 2b 7.60 .
11 Co 2a 19 Fe 2b 5.58 .
11 Co 2a 20 Fe 2b 4.58 .
11 Co 2a 21 Fe 2b 9.17 .
11 Co 2a 22 Fe 2b 2.65 .
11 Co 2a 23 Fe 2a 3.73 .
11 Co 2a 24 Fe 2a 5.59 .
12 Co 2a 13 Co 2a 5.91 .
12 Co 2a 14 Co 2a 3.38 .
12 Co 2a 15 Co 2b 7.64 .
12 Co 2a 16 Co 2b 2.62 .
12 Co 2a 17 Fe 2b 7.60 .
12 Co 2a 18 Fe 2b 2.65 .
12 Co 2a 19 Fe 2b 4.58 .
12 Co 2a 20 Fe 2b 5.58 .
12 Co 2a 21 Fe 2b 2.65 .
12 Co 2a 22 Fe 2b 9.17 .
12 Co 2a 23 Fe 2a 5.59 .
12 Co 2a 24 Fe 2a 3.73 .
13 Co 2a 14 Co 2a 9.19 .
13 Co 2a 15 Co 2b 2.44 .
13 Co 2a 16 Co 2b 7.90 .
13 Co 2a 17 Fe 2b 5.58 .
13 Co 2a 18 Fe 2b 4.58 .
13 Co 2a 19 Fe 2b 2.66 .
13 Co 2a 20 Fe 2b 7.60 .
13 Co 2a 21 Fe 2b 5.94 .
13 Co 2a 22 Fe 2b 4.28 .
13 Co 2a 23 Fe 2a 7.12 .
13 Co 2a 24 Fe 2a 2.65 .
14 Co 2a 15 Co 2b 7.90 .
14 Co 2a 16 Co 2b 2.44 .
14 Co 2a 17 Fe 2b 4.58 .
14 Co 2a 18 Fe 2b 5.58 .
14 Co 2a 19 Fe 2b 7.60 .
14 Co 2a 20 Fe 2b 2.66 .
14 Co 2a 21 Fe 2b 4.28 .
14 Co 2a 22 Fe 2b 5.94 .
14 Co 2a 23 Fe 2a 2.65 .
14 Co 2a 24 Fe 2a 7.12 .
15 Co 2b 16 Co 2b 9.19 .
15 Co 2b 17 Fe 2b 3.70 .
15 Co 2b 18 Fe 2b 5.61 .
15 Co 2b 19 Fe 2b 3.43 .
15 Co 2b 20 Fe 2b 5.87 .
15 Co 2b 21 Fe 2b 7.19 .
15 Co 2b 22 Fe 2b 2.59 .
15 Co 2b 23 Fe 2a 5.87 .
15 Co 2b 24 Fe 2a 4.34 .
16 Co 2b 17 Fe 2b 5.61 .
16 Co 2b 18 Fe 2b 3.70 .
16 Co 2b 19 Fe 2b 5.87 .
16 Co 2b 20 Fe 2b 3.43 .
16 Co 2b 21 Fe 2b 2.59 .
16 Co 2b 22 Fe 2b 7.19 .
16 Co 2b 23 Fe 2a 4.34 .
16 Co 2b 24 Fe 2a 5.87 .
17 Fe 2b 18 Fe 2b 9.19 .
17 Fe 2b 19 Fe 2b 7.13 .
17 Fe 2b 20 Fe 2b 2.64 .
17 Fe 2b 21 Fe 2b 7.10 .
17 Fe 2b 22 Fe 2b 2.66 .
17 Fe 2b 23 Fe 2a 2.65 .
17 Fe 2b 24 Fe 2a 7.61 .
18 Fe 2b 19 Fe 2b 2.64 .
18 Fe 2b 20 Fe 2b 7.13 .
18 Fe 2b 21 Fe 2b 2.66 .
18 Fe 2b 22 Fe 2b 7.10 .
18 Fe 2b 23 Fe 2a 7.61 .
18 Fe 2b 24 Fe 2a 2.65 .
19 Fe 2b 20 Fe 2b 9.19 .
19 Fe 2b 21 Fe 2b 3.77 .
19 Fe 2b 22 Fe 2b 5.55 .
19 Fe 2b 23 Fe 2a 9.19 .
19 Fe 2b 24 Fe 2a 2.65 .
20 Fe 2b 21 Fe 2b 5.55 .
20 Fe 2b 22 Fe 2b 3.77 .
20 Fe 2b 23 Fe 2a 2.65 .
20 Fe 2b 24 Fe 2a 9.19 .
21 Fe 2b 22 Fe 2b 9.19 .
21 Fe 2b 23 Fe 2a 5.57 .
21 Fe 2b 24 Fe 2a 4.60 .
22 Fe 2b 23 Fe 2a 4.60 .
22 Fe 2b 24 Fe 2a 5.57 .
23 Fe 2a 24 Fe 2a 9.19 .
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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