Material:

Fe3Co5N

ID:

MMD-84

Explore database:

Compounds with the same formula: Fe3Co5N (9 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

107

Hermann-Mauguin

I4mm

Hall

I 4 -2

Point group

4mm

Structure data:

Normalized formula

Fe3Co5N

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)

5.1039

b (Å)

5.1039

c (Å)

7.2344

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.453

Density (g/cm3)

8.392

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-15.2 meV/atom

Formation energy above hull

44.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3Co5N

9 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

25.37 μB/cell

Averaged magnetic moment

1.41 μB/atom

Magnetic polarization, Js = μ0Ms

1.57 T (= 1249.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.36 MJ/m3 (= 0.42 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.43

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 0.740120 -0.04 . .
2 N 2a 0.500000 0.500000 0.240120 -0.04 . .
3 Co 8c 0.757530 0.757530 0.242430 1.04 . .
4 Co 8c 0.242470 0.242470 0.242430 1.04 . .
5 Co 8c 0.242470 0.757530 0.242430 1.04 . .
6 Co 8c 0.757530 0.242470 0.242430 1.04 . .
7 Co 8c 0.257530 0.257530 0.742430 1.04 . .
8 Co 8c 0.742470 0.742470 0.742430 1.04 . .
9 Co 8c 0.742470 0.257530 0.742430 1.04 . .
10 Co 8c 0.257530 0.742470 0.742430 1.04 . .
11 Co 2a 0.000000 0.000000 0.999530 1.15 . .
12 Co 2a 0.500000 0.500000 0.499530 1.15 . .
13 Fe 4b 0.000000 0.500000 0.991830 2.62 . .
14 Fe 4b 0.500000 0.000000 0.991830 2.62 . .
15 Fe 4b 0.500000 0.000000 0.491830 2.62 . .
16 Fe 4b 0.000000 0.500000 0.491830 2.62 . .
17 Fe 2a 0.000000 0.000000 0.483780 1.66 . .
18 Fe 2a 0.500000 0.500000 0.983780 1.66 . .
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 5.11 .
1 N 2a 3 Co 8c 4.00 .
1 N 2a 4 Co 8c 4.00 .
1 N 2a 5 Co 8c 4.00 .
1 N 2a 6 Co 8c 4.00 .
1 N 2a 7 Co 8c 1.86 .
1 N 2a 8 Co 8c 1.86 .
1 N 2a 9 Co 8c 1.86 .
1 N 2a 10 Co 8c 1.86 .
1 N 2a 11 Co 2a 1.88 .
1 N 2a 12 Co 2a 4.01 .
1 N 2a 13 Fe 4b 3.14 .
1 N 2a 14 Fe 4b 3.14 .
1 N 2a 15 Fe 4b 3.12 .
1 N 2a 16 Fe 4b 3.12 .
1 N 2a 17 Fe 2a 1.85 .
1 N 2a 18 Fe 2a 4.02 .
2 N 2a 3 Co 8c 1.86 .
2 N 2a 4 Co 8c 1.86 .
2 N 2a 5 Co 8c 1.86 .
2 N 2a 6 Co 8c 1.86 .
2 N 2a 7 Co 8c 4.00 .
2 N 2a 8 Co 8c 4.00 .
2 N 2a 9 Co 8c 4.00 .
2 N 2a 10 Co 8c 4.00 .
2 N 2a 11 Co 2a 4.01 .
2 N 2a 12 Co 2a 1.88 .
2 N 2a 13 Fe 4b 3.12 .
2 N 2a 14 Fe 4b 3.12 .
2 N 2a 15 Fe 4b 3.14 .
2 N 2a 16 Fe 4b 3.14 .
2 N 2a 17 Fe 2a 4.02 .
2 N 2a 18 Fe 2a 1.85 .
3 Co 8c 4 Co 8c 3.50 .
3 Co 8c 5 Co 8c 2.48 .
3 Co 8c 6 Co 8c 2.48 .
3 Co 8c 7 Co 8c 5.11 .
3 Co 8c 8 Co 8c 3.62 .
3 Co 8c 9 Co 8c 4.43 .
3 Co 8c 10 Co 8c 4.43 .
3 Co 8c 11 Co 2a 2.48 .
3 Co 8c 12 Co 2a 2.63 .
3 Co 8c 13 Fe 4b 2.56 .
3 Co 8c 14 Fe 4b 2.56 .
3 Co 8c 15 Fe 4b 2.55 .
3 Co 8c 16 Fe 4b 2.55 .
3 Co 8c 17 Fe 2a 2.47 .
3 Co 8c 18 Fe 2a 2.64 .
4 Co 8c 5 Co 8c 2.48 .
4 Co 8c 6 Co 8c 2.48 .
4 Co 8c 7 Co 8c 3.62 .
4 Co 8c 8 Co 8c 5.11 .
4 Co 8c 9 Co 8c 4.43 .
4 Co 8c 10 Co 8c 4.43 .
4 Co 8c 11 Co 2a 2.48 .
4 Co 8c 12 Co 2a 2.63 .
4 Co 8c 13 Fe 4b 2.56 .
4 Co 8c 14 Fe 4b 2.56 .
4 Co 8c 15 Fe 4b 2.55 .
4 Co 8c 16 Fe 4b 2.55 .
4 Co 8c 17 Fe 2a 2.47 .
4 Co 8c 18 Fe 2a 2.64 .
5 Co 8c 6 Co 8c 3.50 .
5 Co 8c 7 Co 8c 4.43 .
5 Co 8c 8 Co 8c 4.43 .
5 Co 8c 9 Co 8c 5.11 .
5 Co 8c 10 Co 8c 3.62 .
5 Co 8c 11 Co 2a 2.48 .
5 Co 8c 12 Co 2a 2.63 .
5 Co 8c 13 Fe 4b 2.56 .
5 Co 8c 14 Fe 4b 2.56 .
5 Co 8c 15 Fe 4b 2.55 .
5 Co 8c 16 Fe 4b 2.55 .
5 Co 8c 17 Fe 2a 2.47 .
5 Co 8c 18 Fe 2a 2.64 .
6 Co 8c 7 Co 8c 4.43 .
6 Co 8c 8 Co 8c 4.43 .
6 Co 8c 9 Co 8c 3.62 .
6 Co 8c 10 Co 8c 5.11 .
6 Co 8c 11 Co 2a 2.48 .
6 Co 8c 12 Co 2a 2.63 .
6 Co 8c 13 Fe 4b 2.56 .
6 Co 8c 14 Fe 4b 2.56 .
6 Co 8c 15 Fe 4b 2.55 .
6 Co 8c 16 Fe 4b 2.55 .
6 Co 8c 17 Fe 2a 2.47 .
6 Co 8c 18 Fe 2a 2.64 .
7 Co 8c 8 Co 8c 3.50 .
7 Co 8c 9 Co 8c 2.48 .
7 Co 8c 10 Co 8c 2.48 .
7 Co 8c 11 Co 2a 2.63 .
7 Co 8c 12 Co 2a 2.48 .
7 Co 8c 13 Fe 4b 2.55 .
7 Co 8c 14 Fe 4b 2.55 .
7 Co 8c 15 Fe 4b 2.56 .
7 Co 8c 16 Fe 4b 2.56 .
7 Co 8c 17 Fe 2a 2.64 .
7 Co 8c 18 Fe 2a 2.47 .
8 Co 8c 9 Co 8c 2.48 .
8 Co 8c 10 Co 8c 2.48 .
8 Co 8c 11 Co 2a 2.63 .
8 Co 8c 12 Co 2a 2.48 .
8 Co 8c 13 Fe 4b 2.55 .
8 Co 8c 14 Fe 4b 2.55 .
8 Co 8c 15 Fe 4b 2.56 .
8 Co 8c 16 Fe 4b 2.56 .
8 Co 8c 17 Fe 2a 2.64 .
8 Co 8c 18 Fe 2a 2.47 .
9 Co 8c 10 Co 8c 3.50 .
9 Co 8c 11 Co 2a 2.63 .
9 Co 8c 12 Co 2a 2.48 .
9 Co 8c 13 Fe 4b 2.55 .
9 Co 8c 14 Fe 4b 2.55 .
9 Co 8c 15 Fe 4b 2.56 .
9 Co 8c 16 Fe 4b 2.56 .
9 Co 8c 17 Fe 2a 2.64 .
9 Co 8c 18 Fe 2a 2.47 .
10 Co 8c 11 Co 2a 2.63 .
10 Co 8c 12 Co 2a 2.48 .
10 Co 8c 13 Fe 4b 2.55 .
10 Co 8c 14 Fe 4b 2.55 .
10 Co 8c 15 Fe 4b 2.56 .
10 Co 8c 16 Fe 4b 2.56 .
10 Co 8c 17 Fe 2a 2.64 .
10 Co 8c 18 Fe 2a 2.47 .
11 Co 2a 12 Co 2a 5.11 .
11 Co 2a 13 Fe 4b 2.55 .
11 Co 2a 14 Fe 4b 2.55 .
11 Co 2a 15 Fe 4b 4.38 .
11 Co 2a 16 Fe 4b 4.38 .
11 Co 2a 17 Fe 2a 3.50 .
11 Co 2a 18 Fe 2a 3.61 .
12 Co 2a 13 Fe 4b 4.38 .
12 Co 2a 14 Fe 4b 4.38 .
12 Co 2a 15 Fe 4b 2.55 .
12 Co 2a 16 Fe 4b 2.55 .
12 Co 2a 17 Fe 2a 3.61 .
12 Co 2a 18 Fe 2a 3.50 .
13 Fe 4b 14 Fe 4b 3.61 .
13 Fe 4b 15 Fe 4b 5.11 .
13 Fe 4b 16 Fe 4b 3.62 .
13 Fe 4b 17 Fe 2a 4.38 .
13 Fe 4b 18 Fe 2a 2.55 .
14 Fe 4b 15 Fe 4b 3.62 .
14 Fe 4b 16 Fe 4b 5.11 .
14 Fe 4b 17 Fe 2a 4.38 .
14 Fe 4b 18 Fe 2a 2.55 .
15 Fe 4b 16 Fe 4b 3.61 .
15 Fe 4b 17 Fe 2a 2.55 .
15 Fe 4b 18 Fe 2a 4.38 .
16 Fe 4b 17 Fe 2a 2.55 .
16 Fe 4b 18 Fe 2a 4.38 .
17 Fe 2a 18 Fe 2a 5.11 .
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, 8) 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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