Material:

Fe4Co4N

ID:

MMD-337

Explore database:

Compounds with the same formula: Fe4Co4N (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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe4Co4N

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)

5.5980

b (Å)

5.5980

c (Å)

6.2640

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

196.299

Density (g/cm3)

8.004

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-14.8 meV/atom

Formation energy above hull

60.3 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe4Co4N

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

33.00 μB/cell

Averaged magnetic moment

1.83 μB/atom

Magnetic polarization, Js = μ0Ms

1.96 T (= 1559.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.83 MJ/m3 (= 2.25 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.78

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 0.296790 1.25 . .
4 Co 4e 0.000000 0.000000 0.703210 1.25 . .
5 Co 4e 0.500000 0.500000 0.796790 1.25 . .
6 Co 4e 0.500000 0.500000 0.203210 1.25 . .
7 Co 4d 0.000000 0.500000 0.250000 1.84 . .
8 Co 4d 0.000000 0.500000 0.750000 1.84 . .
9 Co 4d 0.500000 0.000000 0.250000 1.84 . .
10 Co 4d 0.500000 0.000000 0.750000 1.84 . .
11 Fe 8h 0.242620 0.242620 0.000000 2.41 . .
12 Fe 8h 0.757380 0.757380 0.000000 2.41 . .
13 Fe 8h 0.757380 0.242620 0.000000 2.41 . .
14 Fe 8h 0.242620 0.757380 0.000000 2.41 . .
15 Fe 8h 0.742620 0.742620 0.500000 2.41 . .
16 Fe 8h 0.257380 0.257380 0.500000 2.41 . .
17 Fe 8h 0.257380 0.742620 0.500000 2.41 . .
18 Fe 8h 0.742620 0.257380 0.500000 2.41 . .
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 5.05 .
1 N 2a 3 Co 4e 1.86 .
1 N 2a 4 Co 4e 1.86 .
1 N 2a 5 Co 4e 4.16 .
1 N 2a 6 Co 4e 4.16 .
1 N 2a 7 Co 4d 3.21 .
1 N 2a 8 Co 4d 3.21 .
1 N 2a 9 Co 4d 3.21 .
1 N 2a 10 Co 4d 3.21 .
1 N 2a 11 Fe 8h 1.92 .
1 N 2a 12 Fe 8h 1.92 .
1 N 2a 13 Fe 8h 1.92 .
1 N 2a 14 Fe 8h 1.92 .
1 N 2a 15 Fe 8h 3.74 .
1 N 2a 16 Fe 8h 3.74 .
1 N 2a 17 Fe 8h 3.74 .
1 N 2a 18 Fe 8h 3.74 .
2 N 2a 3 Co 4e 4.16 .
2 N 2a 4 Co 4e 4.16 .
2 N 2a 5 Co 4e 1.86 .
2 N 2a 6 Co 4e 1.86 .
2 N 2a 7 Co 4d 3.21 .
2 N 2a 8 Co 4d 3.21 .
2 N 2a 9 Co 4d 3.21 .
2 N 2a 10 Co 4d 3.21 .
2 N 2a 11 Fe 8h 3.74 .
2 N 2a 12 Fe 8h 3.74 .
2 N 2a 13 Fe 8h 3.74 .
2 N 2a 14 Fe 8h 3.74 .
2 N 2a 15 Fe 8h 1.92 .
2 N 2a 16 Fe 8h 1.92 .
2 N 2a 17 Fe 8h 1.92 .
2 N 2a 18 Fe 8h 1.92 .
3 Co 4e 4 Co 4e 2.55 .
3 Co 4e 5 Co 4e 5.05 .
3 Co 4e 6 Co 4e 4.00 .
3 Co 4e 7 Co 4d 2.81 .
3 Co 4e 8 Co 4d 3.99 .
3 Co 4e 9 Co 4d 2.81 .
3 Co 4e 10 Co 4d 3.99 .
3 Co 4e 11 Fe 8h 2.67 .
3 Co 4e 12 Fe 8h 2.67 .
3 Co 4e 13 Fe 8h 2.67 .
3 Co 4e 14 Fe 8h 2.67 .
3 Co 4e 15 Fe 8h 2.40 .
3 Co 4e 16 Fe 8h 2.40 .
3 Co 4e 17 Fe 8h 2.40 .
3 Co 4e 18 Fe 8h 2.40 .
4 Co 4e 5 Co 4e 4.00 .
4 Co 4e 6 Co 4e 5.05 .
4 Co 4e 7 Co 4d 3.99 .
4 Co 4e 8 Co 4d 2.81 .
4 Co 4e 9 Co 4d 3.99 .
4 Co 4e 10 Co 4d 2.81 .
4 Co 4e 11 Fe 8h 2.67 .
4 Co 4e 12 Fe 8h 2.67 .
4 Co 4e 13 Fe 8h 2.67 .
4 Co 4e 14 Fe 8h 2.67 .
4 Co 4e 15 Fe 8h 2.40 .
4 Co 4e 16 Fe 8h 2.40 .
4 Co 4e 17 Fe 8h 2.40 .
4 Co 4e 18 Fe 8h 2.40 .
5 Co 4e 6 Co 4e 2.55 .
5 Co 4e 7 Co 4d 3.99 .
5 Co 4e 8 Co 4d 2.81 .
5 Co 4e 9 Co 4d 3.99 .
5 Co 4e 10 Co 4d 2.81 .
5 Co 4e 11 Fe 8h 2.40 .
5 Co 4e 12 Fe 8h 2.40 .
5 Co 4e 13 Fe 8h 2.40 .
5 Co 4e 14 Fe 8h 2.40 .
5 Co 4e 15 Fe 8h 2.67 .
5 Co 4e 16 Fe 8h 2.67 .
5 Co 4e 17 Fe 8h 2.67 .
5 Co 4e 18 Fe 8h 2.67 .
6 Co 4e 7 Co 4d 2.81 .
6 Co 4e 8 Co 4d 3.99 .
6 Co 4e 9 Co 4d 2.81 .
6 Co 4e 10 Co 4d 3.99 .
6 Co 4e 11 Fe 8h 2.40 .
6 Co 4e 12 Fe 8h 2.40 .
6 Co 4e 13 Fe 8h 2.40 .
6 Co 4e 14 Fe 8h 2.40 .
6 Co 4e 15 Fe 8h 2.67 .
6 Co 4e 16 Fe 8h 2.67 .
6 Co 4e 17 Fe 8h 2.67 .
6 Co 4e 18 Fe 8h 2.67 .
7 Co 4d 8 Co 4d 3.13 .
7 Co 4d 9 Co 4d 3.96 .
7 Co 4d 10 Co 4d 5.05 .
7 Co 4d 11 Fe 8h 2.52 .
7 Co 4d 12 Fe 8h 2.52 .
7 Co 4d 13 Fe 8h 2.52 .
7 Co 4d 14 Fe 8h 2.52 .
7 Co 4d 15 Fe 8h 2.52 .
7 Co 4d 16 Fe 8h 2.52 .
7 Co 4d 17 Fe 8h 2.52 .
7 Co 4d 18 Fe 8h 2.52 .
8 Co 4d 9 Co 4d 5.05 .
8 Co 4d 10 Co 4d 3.96 .
8 Co 4d 11 Fe 8h 2.52 .
8 Co 4d 12 Fe 8h 2.52 .
8 Co 4d 13 Fe 8h 2.52 .
8 Co 4d 14 Fe 8h 2.52 .
8 Co 4d 15 Fe 8h 2.52 .
8 Co 4d 16 Fe 8h 2.52 .
8 Co 4d 17 Fe 8h 2.52 .
8 Co 4d 18 Fe 8h 2.52 .
9 Co 4d 10 Co 4d 3.13 .
9 Co 4d 11 Fe 8h 2.52 .
9 Co 4d 12 Fe 8h 2.52 .
9 Co 4d 13 Fe 8h 2.52 .
9 Co 4d 14 Fe 8h 2.52 .
9 Co 4d 15 Fe 8h 2.52 .
9 Co 4d 16 Fe 8h 2.52 .
9 Co 4d 17 Fe 8h 2.52 .
9 Co 4d 18 Fe 8h 2.52 .
10 Co 4d 11 Fe 8h 2.52 .
10 Co 4d 12 Fe 8h 2.52 .
10 Co 4d 13 Fe 8h 2.52 .
10 Co 4d 14 Fe 8h 2.52 .
10 Co 4d 15 Fe 8h 2.52 .
10 Co 4d 16 Fe 8h 2.52 .
10 Co 4d 17 Fe 8h 2.52 .
10 Co 4d 18 Fe 8h 2.52 .
11 Fe 8h 12 Fe 8h 3.84 .
11 Fe 8h 13 Fe 8h 2.72 .
11 Fe 8h 14 Fe 8h 2.72 .
11 Fe 8h 15 Fe 8h 5.05 .
11 Fe 8h 16 Fe 8h 3.13 .
11 Fe 8h 17 Fe 8h 4.20 .
11 Fe 8h 18 Fe 8h 4.20 .
12 Fe 8h 13 Fe 8h 2.72 .
12 Fe 8h 14 Fe 8h 2.72 .
12 Fe 8h 15 Fe 8h 3.13 .
12 Fe 8h 16 Fe 8h 5.05 .
12 Fe 8h 17 Fe 8h 4.20 .
12 Fe 8h 18 Fe 8h 4.20 .
13 Fe 8h 14 Fe 8h 3.84 .
13 Fe 8h 15 Fe 8h 4.20 .
13 Fe 8h 16 Fe 8h 4.20 .
13 Fe 8h 17 Fe 8h 5.05 .
13 Fe 8h 18 Fe 8h 3.13 .
14 Fe 8h 15 Fe 8h 4.20 .
14 Fe 8h 16 Fe 8h 4.20 .
14 Fe 8h 17 Fe 8h 3.13 .
14 Fe 8h 18 Fe 8h 5.05 .
15 Fe 8h 16 Fe 8h 3.84 .
15 Fe 8h 17 Fe 8h 2.72 .
15 Fe 8h 18 Fe 8h 2.72 .
16 Fe 8h 17 Fe 8h 2.72 .
16 Fe 8h 18 Fe 8h 2.72 .
17 Fe 8h 18 Fe 8h 3.84 .
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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