Material:

Fe3Co3N

ID:

MMD-55

Explore database:

Compounds with the same formula: Fe3Co3N (7 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

Fe3Co3N

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)

3.8349

b (Å)

3.8349

c (Å)

10.2474

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

150.701

Density (g/cm3)

7.897

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-11.1 meV/atom

Formation energy above hull

65.9 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3Co3N

7 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

24.11 μB/cell

Averaged magnetic moment

1.72 μB/atom

Magnetic polarization, Js = μ0Ms

1.86 T (= 1480.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.37 MJ/m3 (= 1.29 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.70

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 0.178640 0.03 . .
2 N 2g 0.000000 0.000000 0.821360 0.03 . .
3 Co 2g 0.000000 0.000000 0.359960 1.33 . .
4 Co 2g 0.000000 0.000000 0.640040 1.33 . .
5 Co 1c 0.500000 0.500000 0.000000 1.83 . .
6 Co 2h 0.500000 0.500000 0.648750 1.72 . .
7 Co 2h 0.500000 0.500000 0.351250 1.72 . .
8 Co 1a 0.000000 0.000000 0.000000 1.07 . .
9 Fe 4i 0.000000 0.500000 0.177010 2.21 . .
10 Fe 4i 0.000000 0.500000 0.822990 2.21 . .
11 Fe 4i 0.500000 0.000000 0.177010 2.21 . .
12 Fe 4i 0.500000 0.000000 0.822990 2.21 . .
13 Fe 2e 0.000000 0.500000 0.500000 2.56 . .
14 Fe 2e 0.500000 0.000000 0.500000 2.56 . .
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 3.66 .
1 N 2g 3 Co 2g 1.86 .
1 N 2g 4 Co 2g 4.73 .
1 N 2g 5 Co 1c 3.27 .
1 N 2g 6 Co 2h 5.53 .
1 N 2g 7 Co 2h 3.24 .
1 N 2g 8 Co 1a 1.83 .
1 N 2g 9 Fe 4i 1.92 .
1 N 2g 10 Fe 4i 4.12 .
1 N 2g 11 Fe 4i 1.92 .
1 N 2g 12 Fe 4i 4.12 .
1 N 2g 13 Fe 2e 3.81 .
1 N 2g 14 Fe 2e 3.81 .
2 N 2g 3 Co 2g 4.73 .
2 N 2g 4 Co 2g 1.86 .
2 N 2g 5 Co 1c 3.27 .
2 N 2g 6 Co 2h 3.24 .
2 N 2g 7 Co 2h 5.53 .
2 N 2g 8 Co 1a 1.83 .
2 N 2g 9 Fe 4i 4.12 .
2 N 2g 10 Fe 4i 1.92 .
2 N 2g 11 Fe 4i 4.12 .
2 N 2g 12 Fe 4i 1.92 .
2 N 2g 13 Fe 2e 3.81 .
2 N 2g 14 Fe 2e 3.81 .
3 Co 2g 4 Co 2g 2.87 .
3 Co 2g 5 Co 1c 4.58 .
3 Co 2g 6 Co 2h 4.01 .
3 Co 2g 7 Co 2h 2.71 .
3 Co 2g 8 Co 1a 3.69 .
3 Co 2g 9 Fe 4i 2.68 .
3 Co 2g 10 Fe 4i 5.12 .
3 Co 2g 11 Fe 4i 2.68 .
3 Co 2g 12 Fe 4i 5.12 .
3 Co 2g 13 Fe 2e 2.39 .
3 Co 2g 14 Fe 2e 2.39 .
4 Co 2g 5 Co 1c 4.58 .
4 Co 2g 6 Co 2h 2.71 .
4 Co 2g 7 Co 2h 4.01 .
4 Co 2g 8 Co 1a 3.69 .
4 Co 2g 9 Fe 4i 5.12 .
4 Co 2g 10 Fe 4i 2.68 .
4 Co 2g 11 Fe 4i 5.12 .
4 Co 2g 12 Fe 4i 2.68 .
4 Co 2g 13 Fe 2e 2.39 .
4 Co 2g 14 Fe 2e 2.39 .
5 Co 1c 6 Co 2h 3.60 .
5 Co 1c 7 Co 2h 3.60 .
5 Co 1c 8 Co 1a 2.71 .
5 Co 1c 9 Fe 4i 2.64 .
5 Co 1c 10 Fe 4i 2.64 .
5 Co 1c 11 Fe 4i 2.64 .
5 Co 1c 12 Fe 4i 2.64 .
5 Co 1c 13 Fe 2e 5.47 .
5 Co 1c 14 Fe 2e 5.47 .
6 Co 2h 7 Co 2h 3.05 .
6 Co 2h 8 Co 1a 4.51 .
6 Co 2h 9 Fe 4i 5.20 .
6 Co 2h 10 Fe 4i 2.62 .
6 Co 2h 11 Fe 4i 5.20 .
6 Co 2h 12 Fe 4i 2.62 .
6 Co 2h 13 Fe 2e 2.45 .
6 Co 2h 14 Fe 2e 2.45 .
7 Co 2h 8 Co 1a 4.51 .
7 Co 2h 9 Fe 4i 2.62 .
7 Co 2h 10 Fe 4i 5.20 .
7 Co 2h 11 Fe 4i 2.62 .
7 Co 2h 12 Fe 4i 5.20 .
7 Co 2h 13 Fe 2e 2.45 .
7 Co 2h 14 Fe 2e 2.45 .
8 Co 1a 9 Fe 4i 2.64 .
8 Co 1a 10 Fe 4i 2.64 .
8 Co 1a 11 Fe 4i 2.64 .
8 Co 1a 12 Fe 4i 2.64 .
8 Co 1a 13 Fe 2e 5.47 .
8 Co 1a 14 Fe 2e 5.47 .
9 Fe 4i 10 Fe 4i 3.63 .
9 Fe 4i 11 Fe 4i 2.71 .
9 Fe 4i 12 Fe 4i 4.53 .
9 Fe 4i 13 Fe 2e 3.31 .
9 Fe 4i 14 Fe 2e 4.28 .
10 Fe 4i 11 Fe 4i 4.53 .
10 Fe 4i 12 Fe 4i 2.71 .
10 Fe 4i 13 Fe 2e 3.31 .
10 Fe 4i 14 Fe 2e 4.28 .
11 Fe 4i 12 Fe 4i 3.63 .
11 Fe 4i 13 Fe 2e 4.28 .
11 Fe 4i 14 Fe 2e 3.31 .
12 Fe 4i 13 Fe 2e 4.28 .
12 Fe 4i 14 Fe 2e 3.31 .
13 Fe 2e 14 Fe 2e 2.71 .
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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