Material:

Fe6Co2N

ID:

MMD-336

Explore database:

Compounds with the same formula: Fe6Co2N (12 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

44

Hermann-Mauguin

Imm2

Hall

I 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe6Co2N

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

9

Structure search

AGA search

Lattice parameters:

a (Å)

3.9050

b (Å)

3.9160

c (Å)

12.8805

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

196.968

Density (g/cm3)

7.873

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1.4 meV/atom

Formation energy above hull

72.0 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe6Co2N

12 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

35.49 μB/cell

Averaged magnetic moment

1.97 μB/atom

Magnetic polarization, Js = μ0Ms

2.10 T (= 1671.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.50 MJ/m3 (= 1.84 meV/cell)

Magnetic anisotropy constant, Kb-c

1.20 MJ/m3 (= 1.48 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.29 MJ/m3 (= -0.36 meV/cell)

Magnetic easy axis

c

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 0.133500 -0.02 . .
2 N 2a 0.500000 0.500000 0.633500 -0.02 . .
3 Co 2a 0.000000 0.000000 0.502050 1.86 . .
4 Co 2a 0.500000 0.500000 0.002050 1.86 . .
5 Co 2b 0.000000 0.500000 0.381570 1.89 . .
6 Co 2b 0.500000 0.000000 0.881570 1.89 . .
7 Fe 2a 0.000000 0.000000 0.276880 2.03 . .
8 Fe 2a 0.500000 0.500000 0.776880 2.03 . .
9 Fe 2a 0.000000 0.000000 0.762860 2.51 . .
10 Fe 2a 0.500000 0.500000 0.262860 2.51 . .
11 Fe 2b 0.000000 0.500000 0.633890 2.11 . .
12 Fe 2b 0.500000 0.000000 0.133890 2.11 . .
13 Fe 2b 0.000000 0.500000 0.132550 2.11 . .
14 Fe 2b 0.500000 0.000000 0.632550 2.11 . .
15 Fe 2b 0.000000 0.500000 0.884610 2.29 . .
16 Fe 2b 0.500000 0.000000 0.384610 2.29 . .
17 Fe 2a 0.000000 0.000000 0.990590 2.03 . .
18 Fe 2a 0.500000 0.500000 0.490590 2.03 . .
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 7.01 .
1 N 2a 3 Co 2a 4.75 .
1 N 2a 4 Co 2a 3.24 .
1 N 2a 5 Co 2b 3.75 .
1 N 2a 6 Co 2b 3.79 .
1 N 2a 7 Fe 2a 1.85 .
1 N 2a 8 Fe 2a 5.36 .
1 N 2a 9 Fe 2a 4.77 .
1 N 2a 10 Fe 2a 3.23 .
1 N 2a 11 Fe 2b 6.73 .
1 N 2a 12 Fe 2b 1.95 .
1 N 2a 13 Fe 2b 1.96 .
1 N 2a 14 Fe 2b 6.72 .
1 N 2a 15 Fe 2b 3.76 .
1 N 2a 16 Fe 2b 3.78 .
1 N 2a 17 Fe 2a 1.84 .
1 N 2a 18 Fe 2a 5.37 .
2 N 2a 3 Co 2a 3.24 .
2 N 2a 4 Co 2a 4.75 .
2 N 2a 5 Co 2b 3.79 .
2 N 2a 6 Co 2b 3.75 .
2 N 2a 7 Fe 2a 5.36 .
2 N 2a 8 Fe 2a 1.85 .
2 N 2a 9 Fe 2a 3.23 .
2 N 2a 10 Fe 2a 4.77 .
2 N 2a 11 Fe 2b 1.95 .
2 N 2a 12 Fe 2b 6.73 .
2 N 2a 13 Fe 2b 6.72 .
2 N 2a 14 Fe 2b 1.96 .
2 N 2a 15 Fe 2b 3.78 .
2 N 2a 16 Fe 2b 3.76 .
2 N 2a 17 Fe 2a 5.37 .
2 N 2a 18 Fe 2a 1.84 .
3 Co 2a 4 Co 2a 7.01 .
3 Co 2a 5 Co 2b 2.50 .
3 Co 2a 6 Co 2b 5.26 .
3 Co 2a 7 Fe 2a 2.90 .
3 Co 2a 8 Fe 2a 4.49 .
3 Co 2a 9 Fe 2a 3.36 .
3 Co 2a 10 Fe 2a 4.14 .
3 Co 2a 11 Fe 2b 2.59 .
3 Co 2a 12 Fe 2b 5.13 .
3 Co 2a 13 Fe 2b 5.15 .
3 Co 2a 14 Fe 2b 2.58 .
3 Co 2a 15 Fe 2b 5.30 .
3 Co 2a 16 Fe 2b 2.47 .
3 Co 2a 17 Fe 2a 6.29 .
3 Co 2a 18 Fe 2a 2.77 .
4 Co 2a 5 Co 2b 5.26 .
4 Co 2a 6 Co 2b 2.50 .
4 Co 2a 7 Fe 2a 4.49 .
4 Co 2a 8 Fe 2a 2.90 .
4 Co 2a 9 Fe 2a 4.14 .
4 Co 2a 10 Fe 2a 3.36 .
4 Co 2a 11 Fe 2b 5.13 .
4 Co 2a 12 Fe 2b 2.59 .
4 Co 2a 13 Fe 2b 2.58 .
4 Co 2a 14 Fe 2b 5.15 .
4 Co 2a 15 Fe 2b 2.47 .
4 Co 2a 16 Fe 2b 5.30 .
4 Co 2a 17 Fe 2a 2.77 .
4 Co 2a 18 Fe 2a 6.29 .
5 Co 2b 6 Co 2b 7.01 .
5 Co 2b 7 Fe 2a 2.38 .
5 Co 2b 8 Fe 2a 5.45 .
5 Co 2b 9 Fe 2a 5.29 .
5 Co 2b 10 Fe 2a 2.48 .
5 Co 2b 11 Fe 2b 3.25 .
5 Co 2b 12 Fe 2b 4.22 .
5 Co 2b 13 Fe 2b 3.21 .
5 Co 2b 14 Fe 2b 4.25 .
5 Co 2b 15 Fe 2b 6.40 .
5 Co 2b 16 Fe 2b 2.77 .
5 Co 2b 17 Fe 2a 5.40 .
5 Co 2b 18 Fe 2a 2.41 .
6 Co 2b 7 Fe 2a 5.45 .
6 Co 2b 8 Fe 2a 2.38 .
6 Co 2b 9 Fe 2a 2.48 .
6 Co 2b 10 Fe 2a 5.29 .
6 Co 2b 11 Fe 2b 4.22 .
6 Co 2b 12 Fe 2b 3.25 .
6 Co 2b 13 Fe 2b 4.25 .
6 Co 2b 14 Fe 2b 3.21 .
6 Co 2b 15 Fe 2b 2.77 .
6 Co 2b 16 Fe 2b 6.40 .
6 Co 2b 17 Fe 2a 2.41 .
6 Co 2b 18 Fe 2a 5.40 .
7 Fe 2a 8 Fe 2a 7.01 .
7 Fe 2a 9 Fe 2a 6.26 .
7 Fe 2a 10 Fe 2a 2.77 .
7 Fe 2a 11 Fe 2b 5.00 .
7 Fe 2a 12 Fe 2b 2.68 .
7 Fe 2a 13 Fe 2b 2.70 .
7 Fe 2a 14 Fe 2b 4.98 .
7 Fe 2a 15 Fe 2b 5.42 .
7 Fe 2a 16 Fe 2b 2.40 .
7 Fe 2a 17 Fe 2a 3.69 .
7 Fe 2a 18 Fe 2a 3.90 .
8 Fe 2a 9 Fe 2a 2.77 .
8 Fe 2a 10 Fe 2a 6.26 .
8 Fe 2a 11 Fe 2b 2.68 .
8 Fe 2a 12 Fe 2b 5.00 .
8 Fe 2a 13 Fe 2b 4.98 .
8 Fe 2a 14 Fe 2b 2.70 .
8 Fe 2a 15 Fe 2b 2.40 .
8 Fe 2a 16 Fe 2b 5.42 .
8 Fe 2a 17 Fe 2a 3.90 .
8 Fe 2a 18 Fe 2a 3.69 .
9 Fe 2a 10 Fe 2a 7.01 .
9 Fe 2a 11 Fe 2b 2.57 .
9 Fe 2a 12 Fe 2b 5.16 .
9 Fe 2a 13 Fe 2b 5.15 .
9 Fe 2a 14 Fe 2b 2.57 .
9 Fe 2a 15 Fe 2b 2.51 .
9 Fe 2a 16 Fe 2b 5.25 .
9 Fe 2a 17 Fe 2a 2.93 .
9 Fe 2a 18 Fe 2a 4.47 .
10 Fe 2a 11 Fe 2b 5.16 .
10 Fe 2a 12 Fe 2b 2.57 .
10 Fe 2a 13 Fe 2b 2.57 .
10 Fe 2a 14 Fe 2b 5.15 .
10 Fe 2a 15 Fe 2b 5.25 .
10 Fe 2a 16 Fe 2b 2.51 .
10 Fe 2a 17 Fe 2a 4.47 .
10 Fe 2a 18 Fe 2a 2.93 .
11 Fe 2b 12 Fe 2b 7.01 .
11 Fe 2b 13 Fe 2b 6.42 .
11 Fe 2b 14 Fe 2b 2.77 .
11 Fe 2b 15 Fe 2b 3.23 .
11 Fe 2b 16 Fe 2b 4.24 .
11 Fe 2b 17 Fe 2a 4.99 .
11 Fe 2b 18 Fe 2a 2.69 .
12 Fe 2b 13 Fe 2b 2.77 .
12 Fe 2b 14 Fe 2b 6.42 .
12 Fe 2b 15 Fe 2b 4.24 .
12 Fe 2b 16 Fe 2b 3.23 .
12 Fe 2b 17 Fe 2a 2.69 .
12 Fe 2b 18 Fe 2a 4.99 .
13 Fe 2b 14 Fe 2b 7.01 .
13 Fe 2b 15 Fe 2b 3.19 .
13 Fe 2b 16 Fe 2b 4.26 .
13 Fe 2b 17 Fe 2a 2.68 .
13 Fe 2b 18 Fe 2a 5.01 .
14 Fe 2b 15 Fe 2b 4.26 .
14 Fe 2b 16 Fe 2b 3.19 .
14 Fe 2b 17 Fe 2a 5.01 .
14 Fe 2b 18 Fe 2a 2.68 .
15 Fe 2b 16 Fe 2b 7.01 .
15 Fe 2b 17 Fe 2a 2.39 .
15 Fe 2b 18 Fe 2a 5.44 .
16 Fe 2b 17 Fe 2a 5.44 .
16 Fe 2b 18 Fe 2a 2.39 .
17 Fe 2a 18 Fe 2a 7.01 .
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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