Material:

Fe2Co4N

ID:

MMD-52

Explore database:

Compounds with the same formula: Fe2Co4N (4 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

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe2Co4N

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

14

Structure search

AGA search

Lattice parameters:

a (Å)

3.7013

b (Å)

3.7276

c (Å)

10.7720

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

148.620

Density (g/cm3)

8.077

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-11.9 meV/atom

Formation energy above hull

45.6 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe2Co4N

4 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

21.86 μB/cell

Averaged magnetic moment

1.56 μB/atom

Magnetic polarization, Js = μ0Ms

1.71 T (= 1360.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.90 MJ/m3 (= 0.83 meV/cell)

Magnetic anisotropy constant, Kb-c

0.97 MJ/m3 (= 0.90 meV/cell)

Magnetic anisotropy constant, Kb-a

0.07 MJ/m3 (= 0.06 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.62

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1a 0.000000 0.000000 0.000000 0.05 . .
2 N 1a 0.000000 0.000000 0.350390 0.09 . .
3 Co 1c 0.500000 0.000000 0.004470 1.13 . .
4 Co 1b 0.000000 0.500000 0.676430 1.60 . .
5 Co 1a 0.000000 0.000000 0.175770 1.31 . .
6 Co 1b 0.000000 0.500000 0.347000 1.26 . .
7 Co 1a 0.000000 0.000000 0.521820 1.32 . .
8 Co 1c 0.500000 0.000000 0.676250 1.60 . .
9 Co 1a 0.000000 0.000000 0.827710 1.30 . .
10 Co 1c 0.500000 0.000000 0.346140 1.26 . .
11 Fe 1d 0.500000 0.500000 0.173990 2.77 . .
12 Fe 1d 0.500000 0.500000 0.525150 2.64 . .
13 Fe 1b 0.000000 0.500000 0.004880 1.87 . .
14 Fe 1d 0.500000 0.500000 0.827590 2.60 . .
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 1a 2 N 1a 3.77 .
1 N 1a 3 Co 1c 1.85 .
1 N 1a 4 Co 1b 3.95 .
1 N 1a 5 Co 1a 1.89 .
1 N 1a 6 Co 1b 4.18 .
1 N 1a 7 Co 1a 5.15 .
1 N 1a 8 Co 1c 3.95 .
1 N 1a 9 Co 1a 1.86 .
1 N 1a 10 Co 1c 4.16 .
1 N 1a 11 Fe 1d 3.23 .
1 N 1a 12 Fe 1d 5.75 .
1 N 1a 13 Fe 1b 1.86 .
1 N 1a 14 Fe 1d 3.22 .
2 N 1a 3 Co 1c 4.16 .
2 N 1a 4 Co 1b 3.98 .
2 N 1a 5 Co 1a 1.88 .
2 N 1a 6 Co 1b 1.86 .
2 N 1a 7 Co 1a 1.85 .
2 N 1a 8 Co 1c 3.97 .
2 N 1a 9 Co 1a 5.14 .
2 N 1a 10 Co 1c 1.85 .
2 N 1a 11 Fe 1d 3.24 .
2 N 1a 12 Fe 1d 3.23 .
2 N 1a 13 Fe 1b 4.16 .
2 N 1a 14 Fe 1d 5.77 .
3 Co 1c 4 Co 1b 4.40 .
3 Co 1c 5 Co 1a 2.61 .
3 Co 1c 6 Co 1b 4.53 .
3 Co 1c 7 Co 1a 5.52 .
3 Co 1c 8 Co 1c 3.54 .
3 Co 1c 9 Co 1a 2.66 .
3 Co 1c 10 Co 1c 3.68 .
3 Co 1c 11 Fe 1d 2.61 .
3 Co 1c 12 Fe 1d 5.49 .
3 Co 1c 13 Fe 1b 2.63 .
3 Co 1c 14 Fe 1d 2.67 .
4 Co 1b 5 Co 1a 5.69 .
4 Co 1b 6 Co 1b 3.55 .
4 Co 1b 7 Co 1a 2.50 .
4 Co 1b 8 Co 1c 2.63 .
4 Co 1b 9 Co 1a 2.48 .
4 Co 1b 10 Co 1c 4.42 .
4 Co 1b 11 Fe 1d 5.67 .
4 Co 1b 12 Fe 1d 2.47 .
4 Co 1b 13 Fe 1b 3.54 .
4 Co 1b 14 Fe 1d 2.47 .
5 Co 1a 6 Co 1b 2.62 .
5 Co 1a 7 Co 1a 3.73 .
5 Co 1a 8 Co 1c 5.69 .
5 Co 1a 9 Co 1a 3.75 .
5 Co 1a 10 Co 1c 2.61 .
5 Co 1a 11 Fe 1d 2.63 .
5 Co 1a 12 Fe 1d 4.59 .
5 Co 1a 13 Fe 1b 2.62 .
5 Co 1a 14 Fe 1d 4.58 .
6 Co 1b 7 Co 1a 2.65 .
6 Co 1b 8 Co 1c 4.41 .
6 Co 1b 9 Co 1a 5.50 .
6 Co 1b 10 Co 1c 2.63 .
6 Co 1b 11 Fe 1d 2.63 .
6 Co 1b 12 Fe 1d 2.67 .
6 Co 1b 13 Fe 1b 3.69 .
6 Co 1b 14 Fe 1d 5.50 .
7 Co 1a 8 Co 1c 2.49 .
7 Co 1a 9 Co 1a 3.30 .
7 Co 1a 10 Co 1c 2.65 .
7 Co 1a 11 Fe 1d 4.58 .
7 Co 1a 12 Fe 1d 2.63 .
7 Co 1a 13 Fe 1b 5.53 .
7 Co 1a 14 Fe 1d 4.21 .
8 Co 1c 9 Co 1a 2.47 .
8 Co 1c 10 Co 1c 3.56 .
8 Co 1c 11 Fe 1d 5.68 .
8 Co 1c 12 Fe 1d 2.47 .
8 Co 1c 13 Fe 1b 4.41 .
8 Co 1c 14 Fe 1d 2.48 .
9 Co 1a 10 Co 1c 5.51 .
9 Co 1a 11 Fe 1d 4.56 .
9 Co 1a 12 Fe 1d 4.19 .
9 Co 1a 13 Fe 1b 2.67 .
9 Co 1a 14 Fe 1d 2.63 .
10 Co 1c 11 Fe 1d 2.63 .
10 Co 1c 12 Fe 1d 2.68 .
10 Co 1c 13 Fe 1b 4.52 .
10 Co 1c 14 Fe 1d 5.51 .
11 Fe 1d 12 Fe 1d 3.78 .
11 Fe 1d 13 Fe 1b 2.60 .
11 Fe 1d 14 Fe 1d 3.73 .
12 Fe 1d 13 Fe 1b 5.49 .
12 Fe 1d 14 Fe 1d 3.26 .
13 Fe 1b 14 Fe 1d 2.66 .
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, 6) 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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