Material:

Fe2Co3N

ID:

MMD-40

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)

3.7003

b (Å)

3.7310

c (Å)

18.3623

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

253.505

Density (g/cm3)

7.926

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-9.4 meV/atom

Formation energy above hull

57.6 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

36.64 μB/cell

Averaged magnetic moment

1.53 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

1.18 MJ/m3 (= 1.87 meV/cell)

Magnetic anisotropy constant, Kb-c

1.48 MJ/m3 (= 2.34 meV/cell)

Magnetic anisotropy constant, Kb-a

0.30 MJ/m3 (= 0.47 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.72

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 0.04 . .
2 N 2a 0.000000 0.500000 0.500000 0.04 . .
3 N 2a 0.000000 0.000000 0.792760 0.08 . .
4 N 2a 0.000000 0.500000 0.292760 0.08 . .
5 Co 2a 0.000000 0.000000 0.691600 1.30 . .
6 Co 2a 0.000000 0.500000 0.191600 1.30 . .
7 Co 2b 0.500000 0.000000 0.002070 1.14 . .
8 Co 2b 0.500000 0.500000 0.502070 1.14 . .
9 Co 2b 0.500000 0.000000 0.793180 1.22 . .
10 Co 2b 0.500000 0.500000 0.293180 1.22 . .
11 Co 2b 0.500000 0.000000 0.600980 1.74 . .
12 Co 2b 0.500000 0.500000 0.100980 1.74 . .
13 Co 2a 0.000000 0.000000 0.292510 1.22 . .
14 Co 2a 0.000000 0.500000 0.792510 1.22 . .
15 Co 2a 0.000000 0.000000 0.101980 1.31 . .
16 Co 2a 0.000000 0.500000 0.601980 1.31 . .
17 Fe 2b 0.500000 0.000000 0.396370 2.73 . .
18 Fe 2b 0.500000 0.500000 0.896370 2.73 . .
19 Fe 2a 0.000000 0.000000 0.896330 2.06 . .
20 Fe 2a 0.000000 0.500000 0.396330 2.06 . .
21 Fe 2a 0.000000 0.000000 0.503100 1.96 . .
22 Fe 2a 0.000000 0.500000 0.003100 1.96 . .
23 Fe 2b 0.500000 0.000000 0.190360 2.59 . .
24 Fe 2b 0.500000 0.500000 0.690360 2.59 . .
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 9.37 .
1 N 2a 3 N 2a 3.81 .
1 N 2a 4 N 2a 5.69 .
1 N 2a 5 Co 2a 5.66 .
1 N 2a 6 Co 2a 3.98 .
1 N 2a 7 Co 2b 1.85 .
1 N 2a 8 Co 2b 9.51 .
1 N 2a 9 Co 2b 4.22 .
1 N 2a 10 Co 2b 5.99 .
1 N 2a 11 Co 2b 7.56 .
1 N 2a 12 Co 2b 3.22 .
1 N 2a 13 Co 2a 5.37 .
1 N 2a 14 Co 2a 4.24 .
1 N 2a 15 Co 2a 1.87 .
1 N 2a 16 Co 2a 7.54 .
1 N 2a 17 Fe 2b 7.51 .
1 N 2a 18 Fe 2b 3.24 .
1 N 2a 19 Fe 2a 1.90 .
1 N 2a 20 Fe 2a 7.51 .
1 N 2a 21 Fe 2a 9.12 .
1 N 2a 22 Fe 2a 1.87 .
1 N 2a 23 Fe 2b 3.95 .
1 N 2a 24 Fe 2b 6.26 .
2 N 2a 3 N 2a 5.69 .
2 N 2a 4 N 2a 3.81 .
2 N 2a 5 Co 2a 3.98 .
2 N 2a 6 Co 2a 5.66 .
2 N 2a 7 Co 2b 9.51 .
2 N 2a 8 Co 2b 1.85 .
2 N 2a 9 Co 2b 5.99 .
2 N 2a 10 Co 2b 4.22 .
2 N 2a 11 Co 2b 3.22 .
2 N 2a 12 Co 2b 7.56 .
2 N 2a 13 Co 2a 4.24 .
2 N 2a 14 Co 2a 5.37 .
2 N 2a 15 Co 2a 7.54 .
2 N 2a 16 Co 2a 1.87 .
2 N 2a 17 Fe 2b 3.24 .
2 N 2a 18 Fe 2b 7.51 .
2 N 2a 19 Fe 2a 7.51 .
2 N 2a 20 Fe 2a 1.90 .
2 N 2a 21 Fe 2a 1.87 .
2 N 2a 22 Fe 2a 9.12 .
2 N 2a 23 Fe 2b 6.26 .
2 N 2a 24 Fe 2b 3.95 .
3 N 2a 4 N 2a 9.37 .
3 N 2a 5 Co 2a 1.86 .
3 N 2a 6 Co 2a 7.56 .
3 N 2a 7 Co 2b 4.27 .
3 N 2a 8 Co 2b 5.95 .
3 N 2a 9 Co 2b 1.85 .
3 N 2a 10 Co 2b 9.54 .
3 N 2a 11 Co 2b 3.98 .
3 N 2a 12 Co 2b 6.24 .
3 N 2a 13 Co 2a 9.18 .
3 N 2a 14 Co 2a 1.87 .
3 N 2a 15 Co 2a 5.68 .
3 N 2a 16 Co 2a 3.97 .
3 N 2a 17 Fe 2b 7.51 .
3 N 2a 18 Fe 2b 3.24 .
3 N 2a 19 Fe 2a 1.90 .
3 N 2a 20 Fe 2a 7.51 .
3 N 2a 21 Fe 2a 5.32 .
3 N 2a 22 Fe 2a 4.29 .
3 N 2a 23 Fe 2b 7.53 .
3 N 2a 24 Fe 2b 3.23 .
4 N 2a 5 Co 2a 7.56 .
4 N 2a 6 Co 2a 1.86 .
4 N 2a 7 Co 2b 5.95 .
4 N 2a 8 Co 2b 4.27 .
4 N 2a 9 Co 2b 9.54 .
4 N 2a 10 Co 2b 1.85 .
4 N 2a 11 Co 2b 6.24 .
4 N 2a 12 Co 2b 3.98 .
4 N 2a 13 Co 2a 1.87 .
4 N 2a 14 Co 2a 9.18 .
4 N 2a 15 Co 2a 3.97 .
4 N 2a 16 Co 2a 5.68 .
4 N 2a 17 Fe 2b 3.24 .
4 N 2a 18 Fe 2b 7.51 .
4 N 2a 19 Fe 2a 7.51 .
4 N 2a 20 Fe 2a 1.90 .
4 N 2a 21 Fe 2a 4.29 .
4 N 2a 22 Fe 2a 5.32 .
4 N 2a 23 Fe 2b 3.23 .
4 N 2a 24 Fe 2b 7.53 .
5 Co 2a 6 Co 2a 9.37 .
5 Co 2a 7 Co 2b 5.99 .
5 Co 2a 8 Co 2b 4.36 .
5 Co 2a 9 Co 2b 2.63 .
5 Co 2a 10 Co 2b 7.77 .
5 Co 2a 11 Co 2b 2.49 .
5 Co 2a 12 Co 2b 7.96 .
5 Co 2a 13 Co 2a 7.33 .
5 Co 2a 14 Co 2a 2.63 .
5 Co 2a 15 Co 2a 7.54 .
5 Co 2a 16 Co 2a 2.49 .
5 Co 2a 17 Fe 2b 5.73 .
5 Co 2a 18 Fe 2b 4.59 .
5 Co 2a 19 Fe 2a 3.76 .
5 Co 2a 20 Fe 2a 5.73 .
5 Co 2a 21 Fe 2a 3.46 .
5 Co 2a 22 Fe 2a 6.02 .
5 Co 2a 23 Fe 2b 9.34 .
5 Co 2a 24 Fe 2b 2.63 .
6 Co 2a 7 Co 2b 4.36 .
6 Co 2a 8 Co 2b 5.99 .
6 Co 2a 9 Co 2b 7.77 .
6 Co 2a 10 Co 2b 2.63 .
6 Co 2a 11 Co 2b 7.96 .
6 Co 2a 12 Co 2b 2.49 .
6 Co 2a 13 Co 2a 2.63 .
6 Co 2a 14 Co 2a 7.33 .
6 Co 2a 15 Co 2a 2.49 .
6 Co 2a 16 Co 2a 7.54 .
6 Co 2a 17 Fe 2b 4.59 .
6 Co 2a 18 Fe 2b 5.73 .
6 Co 2a 19 Fe 2a 5.73 .
6 Co 2a 20 Fe 2a 3.76 .
6 Co 2a 21 Fe 2a 6.02 .
6 Co 2a 22 Fe 2a 3.46 .
6 Co 2a 23 Fe 2b 2.63 .
6 Co 2a 24 Fe 2b 9.34 .
7 Co 2b 8 Co 2b 9.37 .
7 Co 2b 9 Co 2b 3.84 .
7 Co 2b 10 Co 2b 5.66 .
7 Co 2b 11 Co 2b 7.36 .
7 Co 2b 12 Co 2b 2.60 .
7 Co 2b 13 Co 2a 5.64 .
7 Co 2b 14 Co 2a 4.66 .
7 Co 2b 15 Co 2a 2.61 .
7 Co 2b 16 Co 2a 7.80 .
7 Co 2b 17 Fe 2b 7.24 .
7 Co 2b 18 Fe 2b 2.69 .
7 Co 2b 19 Fe 2a 2.68 .
7 Co 2b 20 Fe 2a 7.70 .
7 Co 2b 21 Fe 2a 9.35 .
7 Co 2b 22 Fe 2a 2.63 .
7 Co 2b 23 Fe 2b 3.46 .
7 Co 2b 24 Fe 2b 6.02 .
8 Co 2b 9 Co 2b 5.66 .
8 Co 2b 10 Co 2b 3.84 .
8 Co 2b 11 Co 2b 2.60 .
8 Co 2b 12 Co 2b 7.36 .
8 Co 2b 13 Co 2a 4.66 .
8 Co 2b 14 Co 2a 5.64 .
8 Co 2b 15 Co 2a 7.80 .
8 Co 2b 16 Co 2a 2.61 .
8 Co 2b 17 Fe 2b 2.69 .
8 Co 2b 18 Fe 2b 7.24 .
8 Co 2b 19 Fe 2a 7.70 .
8 Co 2b 20 Fe 2a 2.68 .
8 Co 2b 21 Fe 2a 2.63 .
8 Co 2b 22 Fe 2a 9.35 .
8 Co 2b 23 Fe 2b 6.02 .
8 Co 2b 24 Fe 2b 3.46 .
9 Co 2b 10 Co 2b 9.37 .
9 Co 2b 11 Co 2b 3.53 .
9 Co 2b 12 Co 2b 5.95 .
9 Co 2b 13 Co 2a 9.35 .
9 Co 2b 14 Co 2a 2.63 .
9 Co 2b 15 Co 2a 5.96 .
9 Co 2b 16 Co 2a 4.39 .
9 Co 2b 17 Fe 2b 7.29 .
9 Co 2b 18 Fe 2b 2.66 .
9 Co 2b 19 Fe 2a 2.65 .
9 Co 2b 20 Fe 2a 7.75 .
9 Co 2b 21 Fe 2a 5.64 .
9 Co 2b 22 Fe 2a 4.66 .
9 Co 2b 23 Fe 2b 7.29 .
9 Co 2b 24 Fe 2b 2.65 .
10 Co 2b 11 Co 2b 5.95 .
10 Co 2b 12 Co 2b 3.53 .
10 Co 2b 13 Co 2a 2.63 .
10 Co 2b 14 Co 2a 9.35 .
10 Co 2b 15 Co 2a 4.39 .
10 Co 2b 16 Co 2a 5.96 .
10 Co 2b 17 Fe 2b 2.66 .
10 Co 2b 18 Fe 2b 7.29 .
10 Co 2b 19 Fe 2a 7.75 .
10 Co 2b 20 Fe 2a 2.65 .
10 Co 2b 21 Fe 2a 4.66 .
10 Co 2b 22 Fe 2a 5.64 .
10 Co 2b 23 Fe 2b 2.65 .
10 Co 2b 24 Fe 2b 7.29 .
11 Co 2b 12 Co 2b 9.37 .
11 Co 2b 13 Co 2a 5.96 .
11 Co 2b 14 Co 2a 4.39 .
11 Co 2b 15 Co 2a 9.35 .
11 Co 2b 16 Co 2a 2.63 .
11 Co 2b 17 Fe 2b 3.76 .
11 Co 2b 18 Fe 2b 5.74 .
11 Co 2b 19 Fe 2a 5.73 .
11 Co 2b 20 Fe 2a 4.59 .
11 Co 2b 21 Fe 2a 2.58 .
11 Co 2b 22 Fe 2a 7.84 .
11 Co 2b 23 Fe 2b 7.54 .
11 Co 2b 24 Fe 2b 2.48 .
12 Co 2b 13 Co 2a 4.39 .
12 Co 2b 14 Co 2a 5.96 .
12 Co 2b 15 Co 2a 2.63 .
12 Co 2b 16 Co 2a 9.35 .
12 Co 2b 17 Fe 2b 5.74 .
12 Co 2b 18 Fe 2b 3.76 .
12 Co 2b 19 Fe 2a 4.59 .
12 Co 2b 20 Fe 2a 5.73 .
12 Co 2b 21 Fe 2a 7.84 .
12 Co 2b 22 Fe 2a 2.58 .
12 Co 2b 23 Fe 2b 2.48 .
12 Co 2b 24 Fe 2b 7.54 .
13 Co 2a 14 Co 2a 9.37 .
13 Co 2a 15 Co 2a 3.50 .
13 Co 2a 16 Co 2a 5.98 .
13 Co 2a 17 Fe 2b 2.66 .
13 Co 2a 18 Fe 2b 7.73 .
13 Co 2a 19 Fe 2a 7.27 .
13 Co 2a 20 Fe 2a 2.67 .
13 Co 2a 21 Fe 2a 3.87 .
13 Co 2a 22 Fe 2a 5.63 .
13 Co 2a 23 Fe 2b 2.63 .
13 Co 2a 24 Fe 2b 7.76 .
14 Co 2a 15 Co 2a 5.98 .
14 Co 2a 16 Co 2a 3.50 .
14 Co 2a 17 Fe 2b 7.73 .
14 Co 2a 18 Fe 2b 2.66 .
14 Co 2a 19 Fe 2a 2.67 .
14 Co 2a 20 Fe 2a 7.27 .
14 Co 2a 21 Fe 2a 5.63 .
14 Co 2a 22 Fe 2a 3.87 .
14 Co 2a 23 Fe 2b 7.76 .
14 Co 2a 24 Fe 2b 2.63 .
15 Co 2a 16 Co 2a 9.37 .
15 Co 2a 17 Fe 2b 5.71 .
15 Co 2a 18 Fe 2b 4.60 .
15 Co 2a 19 Fe 2a 3.78 .
15 Co 2a 20 Fe 2a 5.72 .
15 Co 2a 21 Fe 2a 7.37 .
15 Co 2a 22 Fe 2a 2.60 .
15 Co 2a 23 Fe 2b 2.46 .
15 Co 2a 24 Fe 2b 8.00 .
16 Co 2a 17 Fe 2b 4.60 .
16 Co 2a 18 Fe 2b 5.71 .
16 Co 2a 19 Fe 2a 5.72 .
16 Co 2a 20 Fe 2a 3.78 .
16 Co 2a 21 Fe 2a 2.60 .
16 Co 2a 22 Fe 2a 7.37 .
16 Co 2a 23 Fe 2b 8.00 .
16 Co 2a 24 Fe 2b 2.46 .
17 Fe 2b 18 Fe 2b 9.37 .
17 Fe 2b 19 Fe 2a 9.36 .
17 Fe 2b 20 Fe 2a 2.63 .
17 Fe 2b 21 Fe 2a 2.70 .
17 Fe 2b 22 Fe 2a 7.68 .
17 Fe 2b 23 Fe 2b 3.78 .
17 Fe 2b 24 Fe 2b 5.71 .
18 Fe 2b 19 Fe 2a 2.63 .
18 Fe 2b 20 Fe 2a 9.36 .
18 Fe 2b 21 Fe 2a 7.68 .
18 Fe 2b 22 Fe 2a 2.70 .
18 Fe 2b 23 Fe 2b 5.71 .
18 Fe 2b 24 Fe 2b 3.78 .
19 Fe 2a 20 Fe 2a 9.37 .
19 Fe 2a 21 Fe 2a 7.22 .
19 Fe 2a 22 Fe 2a 2.71 .
19 Fe 2a 23 Fe 2b 5.71 .
19 Fe 2a 24 Fe 2b 4.61 .
20 Fe 2a 21 Fe 2a 2.71 .
20 Fe 2a 22 Fe 2a 7.22 .
20 Fe 2a 23 Fe 2b 4.61 .
20 Fe 2a 24 Fe 2b 5.71 .
21 Fe 2a 22 Fe 2a 9.37 .
21 Fe 2a 23 Fe 2b 6.03 .
21 Fe 2a 24 Fe 2b 4.33 .
22 Fe 2a 23 Fe 2b 4.33 .
22 Fe 2a 24 Fe 2b 6.03 .
23 Fe 2b 24 Fe 2b 9.37 .
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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