Material:

Fe3Co5N

ID:

MMD-85

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

orthorhombic

Space group number

47

Hermann-Mauguin

Pmmm

Hall

-P 2 2

Point group

mmm

Structure data:

Normalized formula

Fe3Co5N

The number of formula units per unit cell

1

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

3.6706

b (Å)

7.0474

c (Å)

3.7214

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

96.266

Density (g/cm3)

8.214

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-12.4 meV/atom

Formation energy above hull

47.5 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

14.05 μB/cell

Averaged magnetic moment

1.56 μB/atom

Magnetic polarization, Js = μ0Ms

1.70 T (= 1352.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.01 MJ/m3 (= 0.00 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.12 MJ/m3 (= -0.68 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.13 MJ/m3 (= -0.68 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.05

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1d 0.500000 0.500000 0.000000 0.01 . .
2 Co 1c 0.000000 0.500000 0.000000 0.85 . .
3 Co 2s 0.500000 0.765490 0.000000 1.27 . .
4 Co 2s 0.500000 0.234510 0.000000 1.27 . .
5 Co 1a 0.000000 0.000000 0.000000 1.57 . .
6 Co 1f 0.500000 0.000000 0.500000 1.58 . .
7 Fe 2r 0.000000 0.232190 0.500000 2.59 . .
8 Fe 2r 0.000000 0.767810 0.500000 2.59 . .
9 Fe 1h 0.500000 0.500000 0.500000 1.71 . .
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 1d 2 Co 1c 1.84 .
1 N 1d 3 Co 2s 1.87 .
1 N 1d 4 Co 2s 1.87 .
1 N 1d 5 Co 1a 3.97 .
1 N 1d 6 Co 1f 3.98 .
1 N 1d 7 Fe 2r 3.22 .
1 N 1d 8 Fe 2r 3.22 .
1 N 1d 9 Fe 1h 1.86 .
2 Co 1c 3 Co 2s 2.62 .
2 Co 1c 4 Co 2s 2.62 .
2 Co 1c 5 Co 1a 3.52 .
2 Co 1c 6 Co 1f 4.39 .
2 Co 1c 7 Fe 2r 2.65 .
2 Co 1c 8 Fe 2r 2.65 .
2 Co 1c 9 Fe 1h 2.61 .
3 Co 2s 4 Co 2s 3.31 .
3 Co 2s 5 Co 1a 2.47 .
3 Co 2s 6 Co 1f 2.49 .
3 Co 2s 7 Fe 2r 4.20 .
3 Co 2s 8 Fe 2r 2.61 .
3 Co 2s 9 Fe 1h 2.64 .
4 Co 2s 5 Co 1a 2.47 .
4 Co 2s 6 Co 1f 2.49 .
4 Co 2s 7 Fe 2r 2.61 .
4 Co 2s 8 Fe 2r 4.20 .
4 Co 2s 9 Fe 1h 2.64 .
5 Co 1a 6 Co 1f 2.61 .
5 Co 1a 7 Fe 2r 2.48 .
5 Co 1a 8 Fe 2r 2.48 .
5 Co 1a 9 Fe 1h 4.39 .
6 Co 1f 7 Fe 2r 2.46 .
6 Co 1f 8 Fe 2r 2.46 .
6 Co 1f 9 Fe 1h 3.52 .
7 Fe 2r 8 Fe 2r 3.27 .
7 Fe 2r 9 Fe 1h 2.63 .
8 Fe 2r 9 Fe 1h 2.63 .
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, 8, 16) 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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