Material:

Fe3Co5N2

ID:

MMD-353

Explore database:

Compounds with the same formula: Fe3Co5N2 (5 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

Fe3Co5N2

The number of formula units per unit cell

1

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

3.7280

b (Å)

3.7700

c (Å)

7.4370

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

104.524

Density (g/cm3)

7.788

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-24.3 meV/atom

Formation energy above hull

42.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3Co5N2

5 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

15.50 μB/cell

Averaged magnetic moment

1.55 μB/atom

Magnetic polarization, Js = μ0Ms

1.73 T (= 1376.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.07 MJ/m3 (= 0.04 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.01 MJ/m3 (= -0.00 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.07 MJ/m3 (= -0.05 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.17

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 0.10 . .
2 N 1c 0.000000 0.000000 0.500000 0.13 . .
3 Co 2q 0.000000 0.000000 0.251130 1.33 . .
4 Co 2q 0.000000 0.000000 0.748870 1.33 . .
5 Co 1g 0.000000 0.500000 0.500000 1.38 . .
6 Co 1b 0.500000 0.000000 0.000000 1.31 . .
7 Co 1d 0.500000 0.000000 0.500000 1.38 . .
8 Fe 2t 0.500000 0.500000 0.247360 2.78 . .
9 Fe 2t 0.500000 0.500000 0.752640 2.78 . .
10 Fe 1e 0.000000 0.500000 0.000000 2.08 . .
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 1c 3.72 .
1 N 1a 3 Co 2q 1.87 .
1 N 1a 4 Co 2q 1.87 .
1 N 1a 5 Co 1g 4.17 .
1 N 1a 6 Co 1b 1.86 .
1 N 1a 7 Co 1d 4.16 .
1 N 1a 8 Fe 2t 3.23 .
1 N 1a 9 Fe 2t 3.23 .
1 N 1a 10 Fe 1e 1.89 .
2 N 1c 3 Co 2q 1.85 .
2 N 1c 4 Co 2q 1.85 .
2 N 1c 5 Co 1g 1.89 .
2 N 1c 6 Co 1b 4.16 .
2 N 1c 7 Co 1d 1.86 .
2 N 1c 8 Fe 2t 3.25 .
2 N 1c 9 Fe 2t 3.25 .
2 N 1c 10 Fe 1e 4.17 .
3 Co 2q 4 Co 2q 3.70 .
3 Co 2q 5 Co 1g 2.64 .
3 Co 2q 6 Co 1b 2.64 .
3 Co 2q 7 Co 1d 2.63 .
3 Co 2q 8 Fe 2t 2.65 .
3 Co 2q 9 Fe 2t 4.56 .
3 Co 2q 10 Fe 1e 2.65 .
4 Co 2q 5 Co 1g 2.64 .
4 Co 2q 6 Co 1b 2.64 .
4 Co 2q 7 Co 1d 2.63 .
4 Co 2q 8 Fe 2t 4.56 .
4 Co 2q 9 Fe 2t 2.65 .
4 Co 2q 10 Fe 1e 2.65 .
5 Co 1g 6 Co 1b 4.57 .
5 Co 1g 7 Co 1d 2.65 .
5 Co 1g 8 Fe 2t 2.65 .
5 Co 1g 9 Fe 2t 2.65 .
5 Co 1g 10 Fe 1e 3.72 .
6 Co 1b 7 Co 1d 3.72 .
6 Co 1b 8 Fe 2t 2.63 .
6 Co 1b 9 Fe 2t 2.63 .
6 Co 1b 10 Fe 1e 2.65 .
7 Co 1d 8 Fe 2t 2.66 .
7 Co 1d 9 Fe 2t 2.66 .
7 Co 1d 10 Fe 1e 4.57 .
8 Fe 2t 9 Fe 2t 3.68 .
8 Fe 2t 10 Fe 1e 2.62 .
9 Fe 2t 10 Fe 1e 2.62 .
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, 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

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