Material:

Fe2Co3N

ID:

MMD-429

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)

3.7690

b (Å)

3.7060

c (Å)

18.1019

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

252.846

Density (g/cm3)

7.946

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-12.5 meV/atom

Formation energy above hull

54.6 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

36.52 μB/cell

Averaged magnetic moment

1.52 μB/atom

Magnetic polarization, Js = μ0Ms

1.68 T (= 1336.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.40 MJ/m3 (= 2.21 meV/cell)

Magnetic anisotropy constant, Kb-c

1.24 MJ/m3 (= 1.96 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.16 MJ/m3 (= -0.25 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.79

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 0.05 . .
2 N 2a 0.000000 0.500000 0.500000 0.05 . .
3 N 2a 0.000000 0.000000 0.792590 0.06 . .
4 N 2a 0.000000 0.500000 0.292590 0.06 . .
5 Co 2a 0.000000 0.000000 0.690550 1.22 . .
6 Co 2a 0.000000 0.500000 0.190550 1.22 . .
7 Co 2a 0.000000 0.000000 0.896680 1.28 . .
8 Co 2a 0.000000 0.500000 0.396680 1.28 . .
9 Co 2b 0.500000 0.000000 0.600410 1.74 . .
10 Co 2b 0.500000 0.500000 0.100410 1.74 . .
11 Co 2a 0.000000 0.000000 0.294690 1.14 . .
12 Co 2a 0.000000 0.500000 0.794690 1.14 . .
13 Co 2a 0.000000 0.000000 0.498630 1.19 . .
14 Co 2a 0.000000 0.500000 0.998630 1.19 . .
15 Co 2a 0.000000 0.000000 0.102530 1.27 . .
16 Co 2a 0.000000 0.500000 0.602530 1.27 . .
17 Fe 2b 0.500000 0.000000 0.395780 2.75 . .
18 Fe 2b 0.500000 0.500000 0.895780 2.75 . .
19 Fe 2b 0.500000 0.000000 0.001260 2.09 . .
20 Fe 2b 0.500000 0.500000 0.501260 2.09 . .
21 Fe 2b 0.500000 0.000000 0.795160 1.98 . .
22 Fe 2b 0.500000 0.500000 0.295160 1.98 . .
23 Fe 2b 0.500000 0.000000 0.191290 2.60 . .
24 Fe 2b 0.500000 0.500000 0.691290 2.60 . .
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 9.24 .
1 N 2a 3 N 2a 3.75 .
1 N 2a 4 N 2a 5.61 .
1 N 2a 5 Co 2a 5.60 .
1 N 2a 6 Co 2a 3.92 .
1 N 2a 7 Co 2a 1.87 .
1 N 2a 8 Co 2a 7.42 .
1 N 2a 9 Co 2b 7.47 .
1 N 2a 10 Co 2b 3.21 .
1 N 2a 11 Co 2a 5.33 .
1 N 2a 12 Co 2a 4.15 .
1 N 2a 13 Co 2a 9.03 .
1 N 2a 14 Co 2a 1.85 .
1 N 2a 15 Co 2a 1.86 .
1 N 2a 16 Co 2a 7.43 .
1 N 2a 17 Fe 2b 7.41 .
1 N 2a 18 Fe 2b 3.25 .
1 N 2a 19 Fe 2b 1.88 .
1 N 2a 20 Fe 2b 9.41 .
1 N 2a 21 Fe 2b 4.16 .
1 N 2a 22 Fe 2b 5.96 .
1 N 2a 23 Fe 2b 3.94 .
1 N 2a 24 Fe 2b 6.18 .
2 N 2a 3 N 2a 5.61 .
2 N 2a 4 N 2a 3.75 .
2 N 2a 5 Co 2a 3.92 .
2 N 2a 6 Co 2a 5.60 .
2 N 2a 7 Co 2a 7.42 .
2 N 2a 8 Co 2a 1.87 .
2 N 2a 9 Co 2b 3.21 .
2 N 2a 10 Co 2b 7.47 .
2 N 2a 11 Co 2a 4.15 .
2 N 2a 12 Co 2a 5.33 .
2 N 2a 13 Co 2a 1.85 .
2 N 2a 14 Co 2a 9.03 .
2 N 2a 15 Co 2a 7.43 .
2 N 2a 16 Co 2a 1.86 .
2 N 2a 17 Fe 2b 3.25 .
2 N 2a 18 Fe 2b 7.41 .
2 N 2a 19 Fe 2b 9.41 .
2 N 2a 20 Fe 2b 1.88 .
2 N 2a 21 Fe 2b 5.96 .
2 N 2a 22 Fe 2b 4.16 .
2 N 2a 23 Fe 2b 6.18 .
2 N 2a 24 Fe 2b 3.94 .
3 N 2a 4 N 2a 9.24 .
3 N 2a 5 Co 2a 1.85 .
3 N 2a 6 Co 2a 7.44 .
3 N 2a 7 Co 2a 1.88 .
3 N 2a 8 Co 2a 7.40 .
3 N 2a 9 Co 2b 3.96 .
3 N 2a 10 Co 2b 6.17 .
3 N 2a 11 Co 2a 9.01 .
3 N 2a 12 Co 2a 1.85 .
3 N 2a 13 Co 2a 5.32 .
3 N 2a 14 Co 2a 4.16 .
3 N 2a 15 Co 2a 5.61 .
3 N 2a 16 Co 2a 3.91 .
3 N 2a 17 Fe 2b 7.43 .
3 N 2a 18 Fe 2b 3.24 .
3 N 2a 19 Fe 2b 4.22 .
3 N 2a 20 Fe 2b 5.90 .
3 N 2a 21 Fe 2b 1.89 .
3 N 2a 22 Fe 2b 9.38 .
3 N 2a 23 Fe 2b 7.46 .
3 N 2a 24 Fe 2b 3.22 .
4 N 2a 5 Co 2a 7.44 .
4 N 2a 6 Co 2a 1.85 .
4 N 2a 7 Co 2a 7.40 .
4 N 2a 8 Co 2a 1.88 .
4 N 2a 9 Co 2b 6.17 .
4 N 2a 10 Co 2b 3.96 .
4 N 2a 11 Co 2a 1.85 .
4 N 2a 12 Co 2a 9.01 .
4 N 2a 13 Co 2a 4.16 .
4 N 2a 14 Co 2a 5.32 .
4 N 2a 15 Co 2a 3.91 .
4 N 2a 16 Co 2a 5.61 .
4 N 2a 17 Fe 2b 3.24 .
4 N 2a 18 Fe 2b 7.43 .
4 N 2a 19 Fe 2b 5.90 .
4 N 2a 20 Fe 2b 4.22 .
4 N 2a 21 Fe 2b 9.38 .
4 N 2a 22 Fe 2b 1.89 .
4 N 2a 23 Fe 2b 3.22 .
4 N 2a 24 Fe 2b 7.46 .
5 Co 2a 6 Co 2a 9.24 .
5 Co 2a 7 Co 2a 3.73 .
5 Co 2a 8 Co 2a 5.63 .
5 Co 2a 9 Co 2b 2.49 .
5 Co 2a 10 Co 2b 7.88 .
5 Co 2a 11 Co 2a 7.17 .
5 Co 2a 12 Co 2a 2.64 .
5 Co 2a 13 Co 2a 3.47 .
5 Co 2a 14 Co 2a 5.88 .
5 Co 2a 15 Co 2a 7.46 .
5 Co 2a 16 Co 2a 2.44 .
5 Co 2a 17 Fe 2b 5.66 .
5 Co 2a 18 Fe 2b 4.56 .
5 Co 2a 19 Fe 2b 5.93 .
5 Co 2a 20 Fe 2b 4.33 .
5 Co 2a 21 Fe 2b 2.67 .
5 Co 2a 22 Fe 2b 7.63 .
5 Co 2a 23 Fe 2b 9.23 .
5 Co 2a 24 Fe 2b 2.64 .
6 Co 2a 7 Co 2a 5.63 .
6 Co 2a 8 Co 2a 3.73 .
6 Co 2a 9 Co 2b 7.88 .
6 Co 2a 10 Co 2b 2.49 .
6 Co 2a 11 Co 2a 2.64 .
6 Co 2a 12 Co 2a 7.17 .
6 Co 2a 13 Co 2a 5.88 .
6 Co 2a 14 Co 2a 3.47 .
6 Co 2a 15 Co 2a 2.44 .
6 Co 2a 16 Co 2a 7.46 .
6 Co 2a 17 Fe 2b 4.56 .
6 Co 2a 18 Fe 2b 5.66 .
6 Co 2a 19 Fe 2b 4.33 .
6 Co 2a 20 Fe 2b 5.93 .
6 Co 2a 21 Fe 2b 7.63 .
6 Co 2a 22 Fe 2b 2.67 .
6 Co 2a 23 Fe 2b 2.64 .
6 Co 2a 24 Fe 2b 9.23 .
7 Co 2a 8 Co 2a 9.24 .
7 Co 2a 9 Co 2b 5.68 .
7 Co 2a 10 Co 2b 4.54 .
7 Co 2a 11 Co 2a 7.20 .
7 Co 2a 12 Co 2a 2.62 .
7 Co 2a 13 Co 2a 7.21 .
7 Co 2a 14 Co 2a 2.62 .
7 Co 2a 15 Co 2a 3.73 .
7 Co 2a 16 Co 2a 5.64 .
7 Co 2a 17 Fe 2b 9.23 .
7 Co 2a 18 Fe 2b 2.64 .
7 Co 2a 19 Fe 2b 2.67 .
7 Co 2a 20 Fe 2b 7.63 .
7 Co 2a 21 Fe 2b 2.63 .
7 Co 2a 22 Fe 2b 7.68 .
7 Co 2a 23 Fe 2b 5.66 .
7 Co 2a 24 Fe 2b 4.56 .
8 Co 2a 9 Co 2b 4.54 .
8 Co 2a 10 Co 2b 5.68 .
8 Co 2a 11 Co 2a 2.62 .
8 Co 2a 12 Co 2a 7.20 .
8 Co 2a 13 Co 2a 2.62 .
8 Co 2a 14 Co 2a 7.21 .
8 Co 2a 15 Co 2a 5.64 .
8 Co 2a 16 Co 2a 3.73 .
8 Co 2a 17 Fe 2b 2.64 .
8 Co 2a 18 Fe 2b 9.23 .
8 Co 2a 19 Fe 2b 7.63 .
8 Co 2a 20 Fe 2b 2.67 .
8 Co 2a 21 Fe 2b 7.68 .
8 Co 2a 22 Fe 2b 2.63 .
8 Co 2a 23 Fe 2b 4.56 .
8 Co 2a 24 Fe 2b 5.66 .
9 Co 2b 10 Co 2b 9.24 .
9 Co 2b 11 Co 2a 5.85 .
9 Co 2b 12 Co 2a 4.40 .
9 Co 2b 13 Co 2a 2.64 .
9 Co 2b 14 Co 2a 7.68 .
9 Co 2b 15 Co 2a 9.21 .
9 Co 2b 16 Co 2a 2.64 .
9 Co 2b 17 Fe 2b 3.70 .
9 Co 2b 18 Fe 2b 5.66 .
9 Co 2b 19 Fe 2b 7.26 .
9 Co 2b 20 Fe 2b 2.58 .
9 Co 2b 21 Fe 2b 3.53 .
9 Co 2b 22 Fe 2b 5.83 .
9 Co 2b 23 Fe 2b 7.41 .
9 Co 2b 24 Fe 2b 2.48 .
10 Co 2b 11 Co 2a 4.40 .
10 Co 2b 12 Co 2a 5.85 .
10 Co 2b 13 Co 2a 7.68 .
10 Co 2b 14 Co 2a 2.64 .
10 Co 2b 15 Co 2a 2.64 .
10 Co 2b 16 Co 2a 9.21 .
10 Co 2b 17 Fe 2b 5.66 .
10 Co 2b 18 Fe 2b 3.70 .
10 Co 2b 19 Fe 2b 2.58 .
10 Co 2b 20 Fe 2b 7.26 .
10 Co 2b 21 Fe 2b 5.83 .
10 Co 2b 22 Fe 2b 3.53 .
10 Co 2b 23 Fe 2b 2.48 .
10 Co 2b 24 Fe 2b 7.41 .
11 Co 2a 12 Co 2a 9.24 .
11 Co 2a 13 Co 2a 3.69 .
11 Co 2a 14 Co 2a 5.67 .
11 Co 2a 15 Co 2a 3.48 .
11 Co 2a 16 Co 2a 5.87 .
11 Co 2a 17 Fe 2b 2.63 .
11 Co 2a 18 Fe 2b 7.69 .
11 Co 2a 19 Fe 2b 5.64 .
11 Co 2a 20 Fe 2b 4.58 .
11 Co 2a 21 Fe 2b 9.24 .
11 Co 2a 22 Fe 2b 2.64 .
11 Co 2a 23 Fe 2b 2.66 .
11 Co 2a 24 Fe 2b 7.65 .
12 Co 2a 13 Co 2a 5.67 .
12 Co 2a 14 Co 2a 3.69 .
12 Co 2a 15 Co 2a 5.87 .
12 Co 2a 16 Co 2a 3.48 .
12 Co 2a 17 Fe 2b 7.69 .
12 Co 2a 18 Fe 2b 2.63 .
12 Co 2a 19 Fe 2b 4.58 .
12 Co 2a 20 Fe 2b 5.64 .
12 Co 2a 21 Fe 2b 2.64 .
12 Co 2a 22 Fe 2b 9.24 .
12 Co 2a 23 Fe 2b 7.65 .
12 Co 2a 24 Fe 2b 2.66 .
13 Co 2a 14 Co 2a 9.24 .
13 Co 2a 15 Co 2a 7.17 .
13 Co 2a 16 Co 2a 2.64 .
13 Co 2a 17 Fe 2b 2.65 .
13 Co 2a 18 Fe 2b 7.66 .
13 Co 2a 19 Fe 2b 9.20 .
13 Co 2a 20 Fe 2b 2.64 .
13 Co 2a 21 Fe 2b 5.69 .
13 Co 2a 22 Fe 2b 4.53 .
13 Co 2a 23 Fe 2b 5.87 .
13 Co 2a 24 Fe 2b 4.38 .
14 Co 2a 15 Co 2a 2.64 .
14 Co 2a 16 Co 2a 7.17 .
14 Co 2a 17 Fe 2b 7.66 .
14 Co 2a 18 Fe 2b 2.65 .
14 Co 2a 19 Fe 2b 2.64 .
14 Co 2a 20 Fe 2b 9.20 .
14 Co 2a 21 Fe 2b 4.53 .
14 Co 2a 22 Fe 2b 5.69 .
14 Co 2a 23 Fe 2b 4.38 .
14 Co 2a 24 Fe 2b 5.87 .
15 Co 2a 16 Co 2a 9.24 .
15 Co 2a 17 Fe 2b 5.63 .
15 Co 2a 18 Fe 2b 4.58 .
15 Co 2a 19 Fe 2b 2.63 .
15 Co 2a 20 Fe 2b 7.69 .
15 Co 2a 21 Fe 2b 5.87 .
15 Co 2a 22 Fe 2b 4.38 .
15 Co 2a 23 Fe 2b 2.48 .
15 Co 2a 24 Fe 2b 7.90 .
16 Co 2a 17 Fe 2b 4.58 .
16 Co 2a 18 Fe 2b 5.63 .
16 Co 2a 19 Fe 2b 7.69 .
16 Co 2a 20 Fe 2b 2.63 .
16 Co 2a 21 Fe 2b 4.38 .
16 Co 2a 22 Fe 2b 5.87 .
16 Co 2a 23 Fe 2b 7.90 .
16 Co 2a 24 Fe 2b 2.48 .
17 Fe 2b 18 Fe 2b 9.24 .
17 Fe 2b 19 Fe 2b 7.14 .
17 Fe 2b 20 Fe 2b 2.66 .
17 Fe 2b 21 Fe 2b 7.23 .
17 Fe 2b 22 Fe 2b 2.60 .
17 Fe 2b 23 Fe 2b 3.70 .
17 Fe 2b 24 Fe 2b 5.66 .
18 Fe 2b 19 Fe 2b 2.66 .
18 Fe 2b 20 Fe 2b 7.14 .
18 Fe 2b 21 Fe 2b 2.60 .
18 Fe 2b 22 Fe 2b 7.23 .
18 Fe 2b 23 Fe 2b 5.66 .
18 Fe 2b 24 Fe 2b 3.70 .
19 Fe 2b 20 Fe 2b 9.24 .
19 Fe 2b 21 Fe 2b 3.73 .
19 Fe 2b 22 Fe 2b 5.63 .
19 Fe 2b 23 Fe 2b 3.44 .
19 Fe 2b 24 Fe 2b 5.91 .
20 Fe 2b 21 Fe 2b 5.63 .
20 Fe 2b 22 Fe 2b 3.73 .
20 Fe 2b 23 Fe 2b 5.91 .
20 Fe 2b 24 Fe 2b 3.44 .
21 Fe 2b 22 Fe 2b 9.24 .
21 Fe 2b 23 Fe 2b 7.17 .
21 Fe 2b 24 Fe 2b 2.64 .
22 Fe 2b 23 Fe 2b 2.64 .
22 Fe 2b 24 Fe 2b 7.17 .
23 Fe 2b 24 Fe 2b 9.24 .
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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