Material:

Fe2Co4N

ID:

MMD-452

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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

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

7

Structure search

AGA search

Lattice parameters:

a (Å)

3.6935

b (Å)

3.6935

c (Å)

10.9170

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

148.929

Density (g/cm3)

8.060

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-16.5 meV/atom

Formation energy above hull

41.0 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

21.94 μB/cell

Averaged magnetic moment

1.57 μB/atom

Magnetic polarization, Js = μ0Ms

1.72 T (= 1368.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.54 MJ/m3 (= 0.50 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.48

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2g 0.000000 0.000000 0.175110 0.07 . .
2 N 2g 0.000000 0.000000 0.824890 0.07 . .
3 Co 2g 0.000000 0.000000 0.654130 1.35 . .
4 Co 2g 0.000000 0.000000 0.345870 1.35 . .
5 Co 4i 0.000000 0.500000 0.174480 1.19 . .
6 Co 4i 0.000000 0.500000 0.825520 1.19 . .
7 Co 4i 0.500000 0.000000 0.174480 1.19 . .
8 Co 4i 0.500000 0.000000 0.825520 1.19 . .
9 Co 2e 0.000000 0.500000 0.500000 1.59 . .
10 Co 2e 0.500000 0.000000 0.500000 1.59 . .
11 Fe 1c 0.500000 0.500000 0.000000 2.79 . .
12 Fe 2h 0.500000 0.500000 0.350120 2.66 . .
13 Fe 2h 0.500000 0.500000 0.649880 2.66 . .
14 Fe 1a 0.000000 0.000000 0.000000 2.09 . .
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 2g 2 N 2g 3.82 .
1 N 2g 3 Co 2g 5.23 .
1 N 2g 4 Co 2g 1.86 .
1 N 2g 5 Co 4i 1.85 .
1 N 2g 6 Co 4i 4.24 .
1 N 2g 7 Co 4i 1.85 .
1 N 2g 8 Co 4i 4.24 .
1 N 2g 9 Co 2e 4.00 .
1 N 2g 10 Co 2e 4.00 .
1 N 2g 11 Fe 1c 3.24 .
1 N 2g 12 Fe 2h 3.24 .
1 N 2g 13 Fe 2h 5.80 .
1 N 2g 14 Fe 1a 1.91 .
2 N 2g 3 Co 2g 1.86 .
2 N 2g 4 Co 2g 5.23 .
2 N 2g 5 Co 4i 4.24 .
2 N 2g 6 Co 4i 1.85 .
2 N 2g 7 Co 4i 4.24 .
2 N 2g 8 Co 4i 1.85 .
2 N 2g 9 Co 2e 4.00 .
2 N 2g 10 Co 2e 4.00 .
2 N 2g 11 Fe 1c 3.24 .
2 N 2g 12 Fe 2h 5.80 .
2 N 2g 13 Fe 2h 3.24 .
2 N 2g 14 Fe 1a 1.91 .
3 Co 2g 4 Co 2g 3.37 .
3 Co 2g 5 Co 4i 5.55 .
3 Co 2g 6 Co 4i 2.63 .
3 Co 2g 7 Co 4i 5.55 .
3 Co 2g 8 Co 4i 2.63 .
3 Co 2g 9 Co 2e 2.50 .
3 Co 2g 10 Co 2e 2.50 .
3 Co 2g 11 Fe 1c 4.59 .
3 Co 2g 12 Fe 2h 4.22 .
3 Co 2g 13 Fe 2h 2.61 .
3 Co 2g 14 Fe 1a 3.78 .
4 Co 2g 5 Co 4i 2.63 .
4 Co 2g 6 Co 4i 5.55 .
4 Co 2g 7 Co 4i 2.63 .
4 Co 2g 8 Co 4i 5.55 .
4 Co 2g 9 Co 2e 2.50 .
4 Co 2g 10 Co 2e 2.50 .
4 Co 2g 11 Fe 1c 4.59 .
4 Co 2g 12 Fe 2h 2.61 .
4 Co 2g 13 Fe 2h 4.22 .
4 Co 2g 14 Fe 1a 3.78 .
5 Co 4i 6 Co 4i 3.81 .
5 Co 4i 7 Co 4i 2.61 .
5 Co 4i 8 Co 4i 4.62 .
5 Co 4i 9 Co 2e 3.55 .
5 Co 4i 10 Co 2e 4.41 .
5 Co 4i 11 Fe 1c 2.65 .
5 Co 4i 12 Fe 2h 2.66 .
5 Co 4i 13 Fe 2h 5.51 .
5 Co 4i 14 Fe 1a 2.65 .
6 Co 4i 7 Co 4i 4.62 .
6 Co 4i 8 Co 4i 2.61 .
6 Co 4i 9 Co 2e 3.55 .
6 Co 4i 10 Co 2e 4.41 .
6 Co 4i 11 Fe 1c 2.65 .
6 Co 4i 12 Fe 2h 5.51 .
6 Co 4i 13 Fe 2h 2.66 .
6 Co 4i 14 Fe 1a 2.65 .
7 Co 4i 8 Co 4i 3.81 .
7 Co 4i 9 Co 2e 4.41 .
7 Co 4i 10 Co 2e 3.55 .
7 Co 4i 11 Fe 1c 2.65 .
7 Co 4i 12 Fe 2h 2.66 .
7 Co 4i 13 Fe 2h 5.51 .
7 Co 4i 14 Fe 1a 2.65 .
8 Co 4i 9 Co 2e 4.41 .
8 Co 4i 10 Co 2e 3.55 .
8 Co 4i 11 Fe 1c 2.65 .
8 Co 4i 12 Fe 2h 5.51 .
8 Co 4i 13 Fe 2h 2.66 .
8 Co 4i 14 Fe 1a 2.65 .
9 Co 2e 10 Co 2e 2.61 .
9 Co 2e 11 Fe 1c 5.76 .
9 Co 2e 12 Fe 2h 2.47 .
9 Co 2e 13 Fe 2h 2.47 .
9 Co 2e 14 Fe 1a 5.76 .
10 Co 2e 11 Fe 1c 5.76 .
10 Co 2e 12 Fe 2h 2.47 .
10 Co 2e 13 Fe 2h 2.47 .
10 Co 2e 14 Fe 1a 5.76 .
11 Fe 1c 12 Fe 2h 3.82 .
11 Fe 1c 13 Fe 2h 3.82 .
11 Fe 1c 14 Fe 1a 2.61 .
12 Fe 2h 13 Fe 2h 3.27 .
12 Fe 2h 14 Fe 1a 4.63 .
13 Fe 2h 14 Fe 1a 4.63 .
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) = (18, 18, 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

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