Material:

Fe2Co3N

ID:

MMD-38

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)

3.7390

b (Å)

3.7303

c (Å)

18.1267

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

252.823

Density (g/cm3)

7.947

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-10.4 meV/atom

Formation energy above hull

56.7 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

36.49 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

1.31 MJ/m3 (= 2.07 meV/cell)

Magnetic anisotropy constant, Kb-c

1.47 MJ/m3 (= 2.32 meV/cell)

Magnetic anisotropy constant, Kb-a

0.15 MJ/m3 (= 0.24 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.77

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 0.09 . .
2 N 2a 0.000000 0.500000 0.500000 0.09 . .
3 N 2a 0.000000 0.000000 0.207550 0.02 . .
4 N 2a 0.000000 0.500000 0.707550 0.02 . .
5 Co 2a 0.000000 0.000000 0.310500 1.22 . .
6 Co 2a 0.000000 0.500000 0.810500 1.22 . .
7 Co 2b 0.500000 0.000000 0.002500 1.29 . .
8 Co 2b 0.500000 0.500000 0.502500 1.29 . .
9 Co 2a 0.000000 0.000000 0.102820 1.25 . .
10 Co 2a 0.000000 0.500000 0.602820 1.25 . .
11 Co 2a 0.000000 0.000000 0.501990 1.25 . .
12 Co 2a 0.000000 0.500000 0.001990 1.25 . .
13 Co 2a 0.000000 0.000000 0.898710 1.23 . .
14 Co 2a 0.000000 0.500000 0.398710 1.23 . .
15 Co 2b 0.500000 0.000000 0.807200 1.72 . .
16 Co 2b 0.500000 0.500000 0.307200 1.72 . .
17 Fe 2b 0.500000 0.000000 0.604850 2.75 . .
18 Fe 2b 0.500000 0.500000 0.104850 2.75 . .
19 Fe 2b 0.500000 0.000000 0.208180 1.97 . .
20 Fe 2b 0.500000 0.500000 0.708180 1.97 . .
21 Fe 2b 0.500000 0.000000 0.397770 2.60 . .
22 Fe 2b 0.500000 0.500000 0.897770 2.60 . .
23 Fe 2a 0.000000 0.000000 0.707070 1.90 . .
24 Fe 2a 0.000000 0.500000 0.207070 1.90 . .
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 9.25 .
1 N 2a 3 N 2a 3.76 .
1 N 2a 4 N 2a 5.62 .
1 N 2a 5 Co 2a 5.63 .
1 N 2a 6 Co 2a 3.91 .
1 N 2a 7 Co 2b 1.87 .
1 N 2a 8 Co 2b 9.40 .
1 N 2a 9 Co 2a 1.86 .
1 N 2a 10 Co 2a 7.44 .
1 N 2a 11 Co 2a 9.03 .
1 N 2a 12 Co 2a 1.87 .
1 N 2a 13 Co 2a 1.84 .
1 N 2a 14 Co 2a 7.46 .
1 N 2a 15 Co 2b 3.96 .
1 N 2a 16 Co 2b 6.16 .
1 N 2a 17 Fe 2b 7.40 .
1 N 2a 18 Fe 2b 3.25 .
1 N 2a 19 Fe 2b 4.21 .
1 N 2a 20 Fe 2b 5.91 .
1 N 2a 21 Fe 2b 7.45 .
1 N 2a 22 Fe 2b 3.23 .
1 N 2a 23 Fe 2a 5.31 .
1 N 2a 24 Fe 2a 4.19 .
2 N 2a 3 N 2a 5.62 .
2 N 2a 4 N 2a 3.76 .
2 N 2a 5 Co 2a 3.91 .
2 N 2a 6 Co 2a 5.63 .
2 N 2a 7 Co 2b 9.40 .
2 N 2a 8 Co 2b 1.87 .
2 N 2a 9 Co 2a 7.44 .
2 N 2a 10 Co 2a 1.86 .
2 N 2a 11 Co 2a 1.87 .
2 N 2a 12 Co 2a 9.03 .
2 N 2a 13 Co 2a 7.46 .
2 N 2a 14 Co 2a 1.84 .
2 N 2a 15 Co 2b 6.16 .
2 N 2a 16 Co 2b 3.96 .
2 N 2a 17 Fe 2b 3.25 .
2 N 2a 18 Fe 2b 7.40 .
2 N 2a 19 Fe 2b 5.91 .
2 N 2a 20 Fe 2b 4.21 .
2 N 2a 21 Fe 2b 3.23 .
2 N 2a 22 Fe 2b 7.45 .
2 N 2a 23 Fe 2a 4.19 .
2 N 2a 24 Fe 2a 5.31 .
3 N 2a 4 N 2a 9.25 .
3 N 2a 5 Co 2a 1.87 .
3 N 2a 6 Co 2a 7.43 .
3 N 2a 7 Co 2b 4.16 .
3 N 2a 8 Co 2b 5.96 .
3 N 2a 9 Co 2a 1.90 .
3 N 2a 10 Co 2a 7.40 .
3 N 2a 11 Co 2a 5.34 .
3 N 2a 12 Co 2a 4.17 .
3 N 2a 13 Co 2a 5.60 .
3 N 2a 14 Co 2a 3.94 .
3 N 2a 15 Co 2b 7.49 .
3 N 2a 16 Co 2b 3.20 .
3 N 2a 17 Fe 2b 7.44 .
3 N 2a 18 Fe 2b 3.23 .
3 N 2a 19 Fe 2b 1.87 .
3 N 2a 20 Fe 2b 9.43 .
3 N 2a 21 Fe 2b 3.92 .
3 N 2a 22 Fe 2b 6.21 .
3 N 2a 23 Fe 2a 9.05 .
3 N 2a 24 Fe 2a 1.87 .
4 N 2a 5 Co 2a 7.43 .
4 N 2a 6 Co 2a 1.87 .
4 N 2a 7 Co 2b 5.96 .
4 N 2a 8 Co 2b 4.16 .
4 N 2a 9 Co 2a 7.40 .
4 N 2a 10 Co 2a 1.90 .
4 N 2a 11 Co 2a 4.17 .
4 N 2a 12 Co 2a 5.34 .
4 N 2a 13 Co 2a 3.94 .
4 N 2a 14 Co 2a 5.60 .
4 N 2a 15 Co 2b 3.20 .
4 N 2a 16 Co 2b 7.49 .
4 N 2a 17 Fe 2b 3.23 .
4 N 2a 18 Fe 2b 7.44 .
4 N 2a 19 Fe 2b 9.43 .
4 N 2a 20 Fe 2b 1.87 .
4 N 2a 21 Fe 2b 6.21 .
4 N 2a 22 Fe 2b 3.92 .
4 N 2a 23 Fe 2a 1.87 .
4 N 2a 24 Fe 2a 9.05 .
5 Co 2a 6 Co 2a 9.25 .
5 Co 2a 7 Co 2b 5.89 .
5 Co 2a 8 Co 2b 4.37 .
5 Co 2a 9 Co 2a 3.76 .
5 Co 2a 10 Co 2a 5.62 .
5 Co 2a 11 Co 2a 3.47 .
5 Co 2a 12 Co 2a 5.90 .
5 Co 2a 13 Co 2a 7.46 .
5 Co 2a 14 Co 2a 2.46 .
5 Co 2a 15 Co 2b 9.20 .
5 Co 2a 16 Co 2b 2.64 .
5 Co 2a 17 Fe 2b 5.65 .
5 Co 2a 18 Fe 2b 4.57 .
5 Co 2a 19 Fe 2b 2.63 .
5 Co 2a 20 Fe 2b 7.68 .
5 Co 2a 21 Fe 2b 2.45 .
5 Co 2a 22 Fe 2b 7.93 .
5 Co 2a 23 Fe 2a 7.19 .
5 Co 2a 24 Fe 2a 2.64 .
6 Co 2a 7 Co 2b 4.37 .
6 Co 2a 8 Co 2b 5.89 .
6 Co 2a 9 Co 2a 5.62 .
6 Co 2a 10 Co 2a 3.76 .
6 Co 2a 11 Co 2a 5.90 .
6 Co 2a 12 Co 2a 3.47 .
6 Co 2a 13 Co 2a 2.46 .
6 Co 2a 14 Co 2a 7.46 .
6 Co 2a 15 Co 2b 2.64 .
6 Co 2a 16 Co 2b 9.20 .
6 Co 2a 17 Fe 2b 4.57 .
6 Co 2a 18 Fe 2b 5.65 .
6 Co 2a 19 Fe 2b 7.68 .
6 Co 2a 20 Fe 2b 2.63 .
6 Co 2a 21 Fe 2b 7.93 .
6 Co 2a 22 Fe 2b 2.45 .
6 Co 2a 23 Fe 2a 2.64 .
6 Co 2a 24 Fe 2a 7.19 .
7 Co 2b 8 Co 2b 9.25 .
7 Co 2b 9 Co 2a 2.61 .
7 Co 2b 10 Co 2a 7.71 .
7 Co 2b 11 Co 2a 9.25 .
7 Co 2b 12 Co 2a 2.64 .
7 Co 2b 13 Co 2a 2.65 .
7 Co 2b 14 Co 2a 7.65 .
7 Co 2b 15 Co 2b 3.54 .
7 Co 2b 16 Co 2b 5.83 .
7 Co 2b 17 Fe 2b 7.21 .
7 Co 2b 18 Fe 2b 2.63 .
7 Co 2b 19 Fe 2b 3.73 .
7 Co 2b 20 Fe 2b 5.65 .
7 Co 2b 21 Fe 2b 7.16 .
7 Co 2b 22 Fe 2b 2.66 .
7 Co 2b 23 Fe 2a 5.67 .
7 Co 2b 24 Fe 2a 4.55 .
8 Co 2b 9 Co 2a 7.71 .
8 Co 2b 10 Co 2a 2.61 .
8 Co 2b 11 Co 2a 2.64 .
8 Co 2b 12 Co 2a 9.25 .
8 Co 2b 13 Co 2a 7.65 .
8 Co 2b 14 Co 2a 2.65 .
8 Co 2b 15 Co 2b 5.83 .
8 Co 2b 16 Co 2b 3.54 .
8 Co 2b 17 Fe 2b 2.63 .
8 Co 2b 18 Fe 2b 7.21 .
8 Co 2b 19 Fe 2b 5.65 .
8 Co 2b 20 Fe 2b 3.73 .
8 Co 2b 21 Fe 2b 2.66 .
8 Co 2b 22 Fe 2b 7.16 .
8 Co 2b 23 Fe 2a 4.55 .
8 Co 2b 24 Fe 2a 5.67 .
9 Co 2a 10 Co 2a 9.25 .
9 Co 2a 11 Co 2a 7.24 .
9 Co 2a 12 Co 2a 2.61 .
9 Co 2a 13 Co 2a 3.70 .
9 Co 2a 14 Co 2a 5.68 .
9 Co 2a 15 Co 2b 5.68 .
9 Co 2a 16 Co 2b 4.55 .
9 Co 2a 17 Fe 2b 9.22 .
9 Co 2a 18 Fe 2b 2.64 .
9 Co 2a 19 Fe 2b 2.67 .
9 Co 2a 20 Fe 2b 7.63 .
9 Co 2a 21 Fe 2b 5.66 .
9 Co 2a 22 Fe 2b 4.56 .
9 Co 2a 23 Fe 2a 7.17 .
9 Co 2a 24 Fe 2a 2.66 .
10 Co 2a 11 Co 2a 2.61 .
10 Co 2a 12 Co 2a 7.24 .
10 Co 2a 13 Co 2a 5.68 .
10 Co 2a 14 Co 2a 3.70 .
10 Co 2a 15 Co 2b 4.55 .
10 Co 2a 16 Co 2b 5.68 .
10 Co 2a 17 Fe 2b 2.64 .
10 Co 2a 18 Fe 2b 9.22 .
10 Co 2a 19 Fe 2b 7.63 .
10 Co 2a 20 Fe 2b 2.67 .
10 Co 2a 21 Fe 2b 4.56 .
10 Co 2a 22 Fe 2b 5.66 .
10 Co 2a 23 Fe 2a 2.66 .
10 Co 2a 24 Fe 2a 7.17 .
11 Co 2a 12 Co 2a 9.25 .
11 Co 2a 13 Co 2a 7.19 .
11 Co 2a 14 Co 2a 2.64 .
11 Co 2a 15 Co 2b 5.84 .
11 Co 2a 16 Co 2b 4.41 .
11 Co 2a 17 Fe 2b 2.64 .
11 Co 2a 18 Fe 2b 7.67 .
11 Co 2a 19 Fe 2b 5.64 .
11 Co 2a 20 Fe 2b 4.58 .
11 Co 2a 21 Fe 2b 2.66 .
11 Co 2a 22 Fe 2b 7.64 .
11 Co 2a 23 Fe 2a 3.72 .
11 Co 2a 24 Fe 2a 5.66 .
12 Co 2a 13 Co 2a 2.64 .
12 Co 2a 14 Co 2a 7.19 .
12 Co 2a 15 Co 2b 4.41 .
12 Co 2a 16 Co 2b 5.84 .
12 Co 2a 17 Fe 2b 7.67 .
12 Co 2a 18 Fe 2b 2.64 .
12 Co 2a 19 Fe 2b 4.58 .
12 Co 2a 20 Fe 2b 5.64 .
12 Co 2a 21 Fe 2b 7.64 .
12 Co 2a 22 Fe 2b 2.66 .
12 Co 2a 23 Fe 2a 5.66 .
12 Co 2a 24 Fe 2a 3.72 .
13 Co 2a 14 Co 2a 9.25 .
13 Co 2a 15 Co 2b 2.50 .
13 Co 2a 16 Co 2b 7.86 .
13 Co 2a 17 Fe 2b 5.65 .
13 Co 2a 18 Fe 2b 4.58 .
13 Co 2a 19 Fe 2b 5.91 .
13 Co 2a 20 Fe 2b 4.35 .
13 Co 2a 21 Fe 2b 9.24 .
13 Co 2a 22 Fe 2b 2.64 .
13 Co 2a 23 Fe 2a 3.47 .
13 Co 2a 24 Fe 2a 5.89 .
14 Co 2a 15 Co 2b 7.86 .
14 Co 2a 16 Co 2b 2.50 .
14 Co 2a 17 Fe 2b 4.58 .
14 Co 2a 18 Fe 2b 5.65 .
14 Co 2a 19 Fe 2b 4.35 .
14 Co 2a 20 Fe 2b 5.91 .
14 Co 2a 21 Fe 2b 2.64 .
14 Co 2a 22 Fe 2b 9.24 .
14 Co 2a 23 Fe 2a 5.89 .
14 Co 2a 24 Fe 2a 3.47 .
15 Co 2b 16 Co 2b 9.25 .
15 Co 2b 17 Fe 2b 3.67 .
15 Co 2b 18 Fe 2b 5.71 .
15 Co 2b 19 Fe 2b 7.27 .
15 Co 2b 20 Fe 2b 2.59 .
15 Co 2b 21 Fe 2b 7.42 .
15 Co 2b 22 Fe 2b 2.48 .
15 Co 2b 23 Fe 2a 2.61 .
15 Co 2b 24 Fe 2a 7.71 .
16 Co 2b 17 Fe 2b 5.71 .
16 Co 2b 18 Fe 2b 3.67 .
16 Co 2b 19 Fe 2b 2.59 .
16 Co 2b 20 Fe 2b 7.27 .
16 Co 2b 21 Fe 2b 2.48 .
16 Co 2b 22 Fe 2b 7.42 .
16 Co 2b 23 Fe 2a 7.71 .
16 Co 2b 24 Fe 2a 2.61 .
17 Fe 2b 18 Fe 2b 9.25 .
17 Fe 2b 19 Fe 2b 7.19 .
17 Fe 2b 20 Fe 2b 2.64 .
17 Fe 2b 21 Fe 2b 3.75 .
17 Fe 2b 22 Fe 2b 5.63 .
17 Fe 2b 23 Fe 2a 2.63 .
17 Fe 2b 24 Fe 2a 7.68 .
18 Fe 2b 19 Fe 2b 2.64 .
18 Fe 2b 20 Fe 2b 7.19 .
18 Fe 2b 21 Fe 2b 5.63 .
18 Fe 2b 22 Fe 2b 3.75 .
18 Fe 2b 23 Fe 2a 7.68 .
18 Fe 2b 24 Fe 2a 2.63 .
19 Fe 2b 20 Fe 2b 9.25 .
19 Fe 2b 21 Fe 2b 3.44 .
19 Fe 2b 22 Fe 2b 5.93 .
19 Fe 2b 23 Fe 2a 9.23 .
19 Fe 2b 24 Fe 2a 2.64 .
20 Fe 2b 21 Fe 2b 5.93 .
20 Fe 2b 22 Fe 2b 3.44 .
20 Fe 2b 23 Fe 2a 2.64 .
20 Fe 2b 24 Fe 2a 9.23 .
21 Fe 2b 22 Fe 2b 9.25 .
21 Fe 2b 23 Fe 2a 5.91 .
21 Fe 2b 24 Fe 2a 4.35 .
22 Fe 2b 23 Fe 2a 4.35 .
22 Fe 2b 24 Fe 2a 5.91 .
23 Fe 2a 24 Fe 2a 9.25 .
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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