Material:

Fe6Co2N

ID:

MMD-391

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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

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

4

Structure search

AGA search

Lattice parameters:

a (Å)

5.6810

b (Å)

5.6810

c (Å)

6.2280

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

201.001

Density (g/cm3)

7.715

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-21.2 meV/atom

Formation energy above hull

52.1 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

35.58 μB/cell

Averaged magnetic moment

1.98 μB/atom

Magnetic polarization, Js = μ0Ms

2.06 T (= 1639.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.80 MJ/m3 (= 1.01 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.49

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 0.500000 0.500000 0.500000 -0.04 . .
3 Co 4e 0.000000 0.000000 0.297190 1.25 . .
4 Co 4e 0.000000 0.000000 0.702810 1.25 . .
5 Co 4e 0.500000 0.500000 0.797190 1.25 . .
6 Co 4e 0.500000 0.500000 0.202810 1.25 . .
7 Fe 8h 0.241980 0.241980 0.000000 2.31 . .
8 Fe 8h 0.758020 0.758020 0.000000 2.31 . .
9 Fe 8h 0.758020 0.241980 0.000000 2.31 . .
10 Fe 8h 0.241980 0.758020 0.000000 2.31 . .
11 Fe 8h 0.741980 0.741980 0.500000 2.31 . .
12 Fe 8h 0.258020 0.258020 0.500000 2.31 . .
13 Fe 8h 0.258020 0.741980 0.500000 2.31 . .
14 Fe 8h 0.741980 0.258020 0.500000 2.31 . .
15 Fe 4d 0.000000 0.500000 0.250000 2.62 . .
16 Fe 4d 0.000000 0.500000 0.750000 2.62 . .
17 Fe 4d 0.500000 0.000000 0.250000 2.62 . .
18 Fe 4d 0.500000 0.000000 0.750000 2.62 . .
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 5.08 .
1 N 2a 3 Co 4e 1.85 .
1 N 2a 4 Co 4e 1.85 .
1 N 2a 5 Co 4e 4.21 .
1 N 2a 6 Co 4e 4.21 .
1 N 2a 7 Fe 8h 1.94 .
1 N 2a 8 Fe 8h 1.94 .
1 N 2a 9 Fe 8h 1.94 .
1 N 2a 10 Fe 8h 1.94 .
1 N 2a 11 Fe 8h 3.74 .
1 N 2a 12 Fe 8h 3.74 .
1 N 2a 13 Fe 8h 3.74 .
1 N 2a 14 Fe 8h 3.74 .
1 N 2a 15 Fe 4d 3.24 .
1 N 2a 16 Fe 4d 3.24 .
1 N 2a 17 Fe 4d 3.24 .
1 N 2a 18 Fe 4d 3.24 .
2 N 2a 3 Co 4e 4.21 .
2 N 2a 4 Co 4e 4.21 .
2 N 2a 5 Co 4e 1.85 .
2 N 2a 6 Co 4e 1.85 .
2 N 2a 7 Fe 8h 3.74 .
2 N 2a 8 Fe 8h 3.74 .
2 N 2a 9 Fe 8h 3.74 .
2 N 2a 10 Fe 8h 3.74 .
2 N 2a 11 Fe 8h 1.94 .
2 N 2a 12 Fe 8h 1.94 .
2 N 2a 13 Fe 8h 1.94 .
2 N 2a 14 Fe 8h 1.94 .
2 N 2a 15 Fe 4d 3.24 .
2 N 2a 16 Fe 4d 3.24 .
2 N 2a 17 Fe 4d 3.24 .
2 N 2a 18 Fe 4d 3.24 .
3 Co 4e 4 Co 4e 2.53 .
3 Co 4e 5 Co 4e 5.08 .
3 Co 4e 6 Co 4e 4.06 .
3 Co 4e 7 Fe 8h 2.68 .
3 Co 4e 8 Fe 8h 2.68 .
3 Co 4e 9 Fe 8h 2.68 .
3 Co 4e 10 Fe 8h 2.68 .
3 Co 4e 11 Fe 8h 2.43 .
3 Co 4e 12 Fe 8h 2.43 .
3 Co 4e 13 Fe 8h 2.43 .
3 Co 4e 14 Fe 8h 2.43 .
3 Co 4e 15 Fe 4d 2.86 .
3 Co 4e 16 Fe 4d 4.00 .
3 Co 4e 17 Fe 4d 2.86 .
3 Co 4e 18 Fe 4d 4.00 .
4 Co 4e 5 Co 4e 4.06 .
4 Co 4e 6 Co 4e 5.08 .
4 Co 4e 7 Fe 8h 2.68 .
4 Co 4e 8 Fe 8h 2.68 .
4 Co 4e 9 Fe 8h 2.68 .
4 Co 4e 10 Fe 8h 2.68 .
4 Co 4e 11 Fe 8h 2.43 .
4 Co 4e 12 Fe 8h 2.43 .
4 Co 4e 13 Fe 8h 2.43 .
4 Co 4e 14 Fe 8h 2.43 .
4 Co 4e 15 Fe 4d 4.00 .
4 Co 4e 16 Fe 4d 2.86 .
4 Co 4e 17 Fe 4d 4.00 .
4 Co 4e 18 Fe 4d 2.86 .
5 Co 4e 6 Co 4e 2.53 .
5 Co 4e 7 Fe 8h 2.43 .
5 Co 4e 8 Fe 8h 2.43 .
5 Co 4e 9 Fe 8h 2.43 .
5 Co 4e 10 Fe 8h 2.43 .
5 Co 4e 11 Fe 8h 2.68 .
5 Co 4e 12 Fe 8h 2.68 .
5 Co 4e 13 Fe 8h 2.68 .
5 Co 4e 14 Fe 8h 2.68 .
5 Co 4e 15 Fe 4d 4.00 .
5 Co 4e 16 Fe 4d 2.86 .
5 Co 4e 17 Fe 4d 4.00 .
5 Co 4e 18 Fe 4d 2.86 .
6 Co 4e 7 Fe 8h 2.43 .
6 Co 4e 8 Fe 8h 2.43 .
6 Co 4e 9 Fe 8h 2.43 .
6 Co 4e 10 Fe 8h 2.43 .
6 Co 4e 11 Fe 8h 2.68 .
6 Co 4e 12 Fe 8h 2.68 .
6 Co 4e 13 Fe 8h 2.68 .
6 Co 4e 14 Fe 8h 2.68 .
6 Co 4e 15 Fe 4d 2.86 .
6 Co 4e 16 Fe 4d 4.00 .
6 Co 4e 17 Fe 4d 2.86 .
6 Co 4e 18 Fe 4d 4.00 .
7 Fe 8h 8 Fe 8h 3.89 .
7 Fe 8h 9 Fe 8h 2.75 .
7 Fe 8h 10 Fe 8h 2.75 .
7 Fe 8h 11 Fe 8h 5.08 .
7 Fe 8h 12 Fe 8h 3.12 .
7 Fe 8h 13 Fe 8h 4.22 .
7 Fe 8h 14 Fe 8h 4.22 .
7 Fe 8h 15 Fe 4d 2.54 .
7 Fe 8h 16 Fe 4d 2.54 .
7 Fe 8h 17 Fe 4d 2.54 .
7 Fe 8h 18 Fe 4d 2.54 .
8 Fe 8h 9 Fe 8h 2.75 .
8 Fe 8h 10 Fe 8h 2.75 .
8 Fe 8h 11 Fe 8h 3.12 .
8 Fe 8h 12 Fe 8h 5.08 .
8 Fe 8h 13 Fe 8h 4.22 .
8 Fe 8h 14 Fe 8h 4.22 .
8 Fe 8h 15 Fe 4d 2.54 .
8 Fe 8h 16 Fe 4d 2.54 .
8 Fe 8h 17 Fe 4d 2.54 .
8 Fe 8h 18 Fe 4d 2.54 .
9 Fe 8h 10 Fe 8h 3.89 .
9 Fe 8h 11 Fe 8h 4.22 .
9 Fe 8h 12 Fe 8h 4.22 .
9 Fe 8h 13 Fe 8h 5.08 .
9 Fe 8h 14 Fe 8h 3.12 .
9 Fe 8h 15 Fe 4d 2.54 .
9 Fe 8h 16 Fe 4d 2.54 .
9 Fe 8h 17 Fe 4d 2.54 .
9 Fe 8h 18 Fe 4d 2.54 .
10 Fe 8h 11 Fe 8h 4.22 .
10 Fe 8h 12 Fe 8h 4.22 .
10 Fe 8h 13 Fe 8h 3.12 .
10 Fe 8h 14 Fe 8h 5.08 .
10 Fe 8h 15 Fe 4d 2.54 .
10 Fe 8h 16 Fe 4d 2.54 .
10 Fe 8h 17 Fe 4d 2.54 .
10 Fe 8h 18 Fe 4d 2.54 .
11 Fe 8h 12 Fe 8h 3.89 .
11 Fe 8h 13 Fe 8h 2.75 .
11 Fe 8h 14 Fe 8h 2.75 .
11 Fe 8h 15 Fe 4d 2.54 .
11 Fe 8h 16 Fe 4d 2.54 .
11 Fe 8h 17 Fe 4d 2.54 .
11 Fe 8h 18 Fe 4d 2.54 .
12 Fe 8h 13 Fe 8h 2.75 .
12 Fe 8h 14 Fe 8h 2.75 .
12 Fe 8h 15 Fe 4d 2.54 .
12 Fe 8h 16 Fe 4d 2.54 .
12 Fe 8h 17 Fe 4d 2.54 .
12 Fe 8h 18 Fe 4d 2.54 .
13 Fe 8h 14 Fe 8h 3.89 .
13 Fe 8h 15 Fe 4d 2.54 .
13 Fe 8h 16 Fe 4d 2.54 .
13 Fe 8h 17 Fe 4d 2.54 .
13 Fe 8h 18 Fe 4d 2.54 .
14 Fe 8h 15 Fe 4d 2.54 .
14 Fe 8h 16 Fe 4d 2.54 .
14 Fe 8h 17 Fe 4d 2.54 .
14 Fe 8h 18 Fe 4d 2.54 .
15 Fe 4d 16 Fe 4d 3.11 .
15 Fe 4d 17 Fe 4d 4.02 .
15 Fe 4d 18 Fe 4d 5.08 .
16 Fe 4d 17 Fe 4d 5.08 .
16 Fe 4d 18 Fe 4d 4.02 .
17 Fe 4d 18 Fe 4d 3.11 .
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, 12, 10) 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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