Material:

FeCo7N

ID:

MMD-81

Explore database:

Compounds with the same formula: FeCo7N (10 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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

FeCo7N

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

5.0378

b (Å)

10.0865

c (Å)

3.7079

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.410

Density (g/cm3)

8.503

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

19.8 meV/atom

Formation energy above hull

49.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo7N

10 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

25.12 μB/cell

Averaged magnetic moment

1.40 μB/atom

Magnetic polarization, Js = μ0Ms

1.55 T (= 1233.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.82 MJ/m3 (= -0.96 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.80 MJ/m3 (= -0.94 meV/cell)

Magnetic anisotropy constant, Kb-a

0.02 MJ/m3 (= 0.03 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.65

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 -0.01 . .
2 N 2a 0.500000 0.500000 0.000000 -0.01 . .
3 Co 8p 0.737280 0.131380 0.000000 1.28 . .
4 Co 8p 0.262720 0.868620 0.000000 1.28 . .
5 Co 8p 0.262720 0.131380 0.000000 1.28 . .
6 Co 8p 0.737280 0.868620 0.000000 1.28 . .
7 Co 8p 0.237280 0.631380 0.000000 1.28 . .
8 Co 8p 0.762720 0.368620 0.000000 1.28 . .
9 Co 8p 0.762720 0.631380 0.000000 1.28 . .
10 Co 8p 0.237280 0.368620 0.000000 1.28 . .
11 Co 4j 0.000000 0.256570 0.500000 1.75 . .
12 Co 4j 0.000000 0.743430 0.500000 1.75 . .
13 Co 4j 0.500000 0.756570 0.500000 1.75 . .
14 Co 4j 0.500000 0.243430 0.500000 1.75 . .
15 Co 2c 0.500000 0.000000 0.500000 1.76 . .
16 Co 2c 0.000000 0.500000 0.500000 1.76 . .
17 Fe 2d 0.000000 0.000000 0.500000 1.94 . .
18 Fe 2d 0.500000 0.500000 0.500000 1.94 . .
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 5.64 .
1 N 2a 3 Co 8p 1.87 .
1 N 2a 4 Co 8p 1.87 .
1 N 2a 5 Co 8p 1.87 .
1 N 2a 6 Co 8p 1.87 .
1 N 2a 7 Co 8p 3.91 .
1 N 2a 8 Co 8p 3.91 .
1 N 2a 9 Co 8p 3.91 .
1 N 2a 10 Co 8p 3.91 .
1 N 2a 11 Co 4j 3.18 .
1 N 2a 12 Co 4j 3.18 .
1 N 2a 13 Co 4j 3.98 .
1 N 2a 14 Co 4j 3.98 .
1 N 2a 15 Co 2c 3.13 .
1 N 2a 16 Co 2c 5.37 .
1 N 2a 17 Fe 2d 1.85 .
1 N 2a 18 Fe 2d 5.93 .
2 N 2a 3 Co 8p 3.91 .
2 N 2a 4 Co 8p 3.91 .
2 N 2a 5 Co 8p 3.91 .
2 N 2a 6 Co 8p 3.91 .
2 N 2a 7 Co 8p 1.87 .
2 N 2a 8 Co 8p 1.87 .
2 N 2a 9 Co 8p 1.87 .
2 N 2a 10 Co 8p 1.87 .
2 N 2a 11 Co 4j 3.98 .
2 N 2a 12 Co 4j 3.98 .
2 N 2a 13 Co 4j 3.18 .
2 N 2a 14 Co 4j 3.18 .
2 N 2a 15 Co 2c 5.37 .
2 N 2a 16 Co 2c 3.13 .
2 N 2a 17 Fe 2d 5.93 .
2 N 2a 18 Fe 2d 1.85 .
3 Co 8p 4 Co 8p 3.57 .
3 Co 8p 5 Co 8p 2.39 .
3 Co 8p 6 Co 8p 2.65 .
3 Co 8p 7 Co 8p 5.64 .
3 Co 8p 8 Co 8p 2.40 .
3 Co 8p 9 Co 8p 5.04 .
3 Co 8p 10 Co 8p 3.47 .
3 Co 8p 11 Co 4j 2.60 .
3 Co 8p 12 Co 4j 4.53 .
3 Co 8p 13 Co 4j 4.38 .
3 Co 8p 14 Co 4j 2.48 .
3 Co 8p 15 Co 2c 2.57 .
3 Co 8p 16 Co 2c 4.36 .
3 Co 8p 17 Fe 2d 2.64 .
3 Co 8p 18 Fe 2d 4.32 .
4 Co 8p 5 Co 8p 2.65 .
4 Co 8p 6 Co 8p 2.39 .
4 Co 8p 7 Co 8p 2.40 .
4 Co 8p 8 Co 8p 5.64 .
4 Co 8p 9 Co 8p 3.47 .
4 Co 8p 10 Co 8p 5.04 .
4 Co 8p 11 Co 4j 4.53 .
4 Co 8p 12 Co 4j 2.60 .
4 Co 8p 13 Co 4j 2.48 .
4 Co 8p 14 Co 4j 4.38 .
4 Co 8p 15 Co 2c 2.57 .
4 Co 8p 16 Co 2c 4.36 .
4 Co 8p 17 Fe 2d 2.64 .
4 Co 8p 18 Fe 2d 4.32 .
5 Co 8p 6 Co 8p 3.57 .
5 Co 8p 7 Co 8p 5.04 .
5 Co 8p 8 Co 8p 3.47 .
5 Co 8p 9 Co 8p 5.64 .
5 Co 8p 10 Co 8p 2.40 .
5 Co 8p 11 Co 4j 2.60 .
5 Co 8p 12 Co 4j 4.53 .
5 Co 8p 13 Co 4j 4.38 .
5 Co 8p 14 Co 4j 2.48 .
5 Co 8p 15 Co 2c 2.57 .
5 Co 8p 16 Co 2c 4.36 .
5 Co 8p 17 Fe 2d 2.64 .
5 Co 8p 18 Fe 2d 4.32 .
6 Co 8p 7 Co 8p 3.47 .
6 Co 8p 8 Co 8p 5.04 .
6 Co 8p 9 Co 8p 2.40 .
6 Co 8p 10 Co 8p 5.64 .
6 Co 8p 11 Co 4j 4.53 .
6 Co 8p 12 Co 4j 2.60 .
6 Co 8p 13 Co 4j 2.48 .
6 Co 8p 14 Co 4j 4.38 .
6 Co 8p 15 Co 2c 2.57 .
6 Co 8p 16 Co 2c 4.36 .
6 Co 8p 17 Fe 2d 2.64 .
6 Co 8p 18 Fe 2d 4.32 .
7 Co 8p 8 Co 8p 3.57 .
7 Co 8p 9 Co 8p 2.39 .
7 Co 8p 10 Co 8p 2.65 .
7 Co 8p 11 Co 4j 4.38 .
7 Co 8p 12 Co 4j 2.48 .
7 Co 8p 13 Co 4j 2.60 .
7 Co 8p 14 Co 4j 4.53 .
7 Co 8p 15 Co 2c 4.36 .
7 Co 8p 16 Co 2c 2.57 .
7 Co 8p 17 Fe 2d 4.32 .
7 Co 8p 18 Fe 2d 2.64 .
8 Co 8p 9 Co 8p 2.65 .
8 Co 8p 10 Co 8p 2.39 .
8 Co 8p 11 Co 4j 2.48 .
8 Co 8p 12 Co 4j 4.38 .
8 Co 8p 13 Co 4j 4.53 .
8 Co 8p 14 Co 4j 2.60 .
8 Co 8p 15 Co 2c 4.36 .
8 Co 8p 16 Co 2c 2.57 .
8 Co 8p 17 Fe 2d 4.32 .
8 Co 8p 18 Fe 2d 2.64 .
9 Co 8p 10 Co 8p 3.57 .
9 Co 8p 11 Co 4j 4.38 .
9 Co 8p 12 Co 4j 2.48 .
9 Co 8p 13 Co 4j 2.60 .
9 Co 8p 14 Co 4j 4.53 .
9 Co 8p 15 Co 2c 4.36 .
9 Co 8p 16 Co 2c 2.57 .
9 Co 8p 17 Fe 2d 4.32 .
9 Co 8p 18 Fe 2d 2.64 .
10 Co 8p 11 Co 4j 2.48 .
10 Co 8p 12 Co 4j 4.38 .
10 Co 8p 13 Co 4j 4.53 .
10 Co 8p 14 Co 4j 2.60 .
10 Co 8p 15 Co 2c 4.36 .
10 Co 8p 16 Co 2c 2.57 .
10 Co 8p 17 Fe 2d 4.32 .
10 Co 8p 18 Fe 2d 2.64 .
11 Co 4j 12 Co 4j 4.91 .
11 Co 4j 13 Co 4j 5.64 .
11 Co 4j 14 Co 4j 2.52 .
11 Co 4j 15 Co 2c 3.61 .
11 Co 4j 16 Co 2c 2.46 .
11 Co 4j 17 Fe 2d 2.59 .
11 Co 4j 18 Fe 2d 3.52 .
12 Co 4j 13 Co 4j 2.52 .
12 Co 4j 14 Co 4j 5.64 .
12 Co 4j 15 Co 2c 3.61 .
12 Co 4j 16 Co 2c 2.46 .
12 Co 4j 17 Fe 2d 2.59 .
12 Co 4j 18 Fe 2d 3.52 .
13 Co 4j 14 Co 4j 4.91 .
13 Co 4j 15 Co 2c 2.46 .
13 Co 4j 16 Co 2c 3.61 .
13 Co 4j 17 Fe 2d 3.52 .
13 Co 4j 18 Fe 2d 2.59 .
14 Co 4j 15 Co 2c 2.46 .
14 Co 4j 16 Co 2c 3.61 .
14 Co 4j 17 Fe 2d 3.52 .
14 Co 4j 18 Fe 2d 2.59 .
15 Co 2c 16 Co 2c 5.64 .
15 Co 2c 17 Fe 2d 2.52 .
15 Co 2c 18 Fe 2d 5.04 .
16 Co 2c 17 Fe 2d 5.04 .
16 Co 2c 18 Fe 2d 2.52 .
17 Fe 2d 18 Fe 2d 5.64 .
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) = (12, 6, 16) 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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