Material:

FeCo5N2

ID:

MMD-6

Explore database:

Compounds with the same formula: FeCo5N2 (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

orthorhombic

Space group number

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

FeCo5N2

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

11.4321

b (Å)

3.7688

c (Å)

3.6789

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

158.509

Density (g/cm3)

7.931

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

66.1 meV/atom

Formation energy above hull

99.3 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo5N2

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

17.16 μB/cell

Averaged magnetic moment

1.07 μB/atom

Magnetic polarization, Js = μ0Ms

1.26 T (= 1002.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.68 MJ/m3 (= 0.67 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.96 MJ/m3 (= -0.95 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.64 MJ/m3 (= -1.62 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.74

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.667380 0.000000 0.000000 0.03 . .
2 N 4i 0.332620 0.000000 0.000000 0.03 . .
3 N 4i 0.167380 0.500000 0.000000 0.03 . .
4 N 4i 0.832620 0.500000 0.000000 0.03 . .
5 Co 4i 0.844780 0.000000 0.000000 0.98 . .
6 Co 4i 0.155220 0.000000 0.000000 0.98 . .
7 Co 4i 0.344780 0.500000 0.000000 0.98 . .
8 Co 4i 0.655220 0.500000 0.000000 0.98 . .
9 Co 2d 0.000000 0.000000 0.500000 1.86 . .
10 Co 2d 0.500000 0.500000 0.500000 1.86 . .
11 Co 4j 0.660120 0.000000 0.500000 1.10 . .
12 Co 4j 0.339880 0.000000 0.500000 1.10 . .
13 Co 4j 0.160120 0.500000 0.500000 1.10 . .
14 Co 4j 0.839880 0.500000 0.500000 1.10 . .
15 Fe 2b 0.500000 0.000000 0.000000 2.16 . .
16 Fe 2b 0.000000 0.500000 0.000000 2.16 . .
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 4i 2 N 4i 3.83 .
1 N 4i 3 N 4i 6.02 .
1 N 4i 4 N 4i 2.67 .
1 N 4i 5 Co 4i 2.03 .
1 N 4i 6 Co 4i 5.58 .
1 N 4i 7 Co 4i 4.14 .
1 N 4i 8 Co 4i 1.89 .
1 N 4i 9 Co 2d 4.22 .
1 N 4i 10 Co 2d 3.26 .
1 N 4i 11 Co 4j 1.84 .
1 N 4i 12 Co 4j 4.17 .
1 N 4i 13 Co 4j 6.22 .
1 N 4i 14 Co 4j 3.29 .
1 N 4i 15 Fe 2b 1.91 .
1 N 4i 16 Fe 2b 4.24 .
2 N 4i 3 N 4i 2.67 .
2 N 4i 4 N 4i 6.02 .
2 N 4i 5 Co 4i 5.58 .
2 N 4i 6 Co 4i 2.03 .
2 N 4i 7 Co 4i 1.89 .
2 N 4i 8 Co 4i 4.14 .
2 N 4i 9 Co 2d 4.22 .
2 N 4i 10 Co 2d 3.26 .
2 N 4i 11 Co 4j 4.17 .
2 N 4i 12 Co 4j 1.84 .
2 N 4i 13 Co 4j 3.29 .
2 N 4i 14 Co 4j 6.22 .
2 N 4i 15 Fe 2b 1.91 .
2 N 4i 16 Fe 2b 4.24 .
3 N 4i 4 N 4i 3.83 .
3 N 4i 5 Co 4i 4.14 .
3 N 4i 6 Co 4i 1.89 .
3 N 4i 7 Co 4i 2.03 .
3 N 4i 8 Co 4i 5.58 .
3 N 4i 9 Co 2d 3.26 .
3 N 4i 10 Co 2d 4.22 .
3 N 4i 11 Co 4j 6.22 .
3 N 4i 12 Co 4j 3.29 .
3 N 4i 13 Co 4j 1.84 .
3 N 4i 14 Co 4j 4.17 .
3 N 4i 15 Fe 2b 4.24 .
3 N 4i 16 Fe 2b 1.91 .
4 N 4i 5 Co 4i 1.89 .
4 N 4i 6 Co 4i 4.14 .
4 N 4i 7 Co 4i 5.58 .
4 N 4i 8 Co 4i 2.03 .
4 N 4i 9 Co 2d 3.26 .
4 N 4i 10 Co 2d 4.22 .
4 N 4i 11 Co 4j 3.29 .
4 N 4i 12 Co 4j 6.22 .
4 N 4i 13 Co 4j 4.17 .
4 N 4i 14 Co 4j 1.84 .
4 N 4i 15 Fe 2b 4.24 .
4 N 4i 16 Fe 2b 1.91 .
5 Co 4i 6 Co 4i 3.55 .
5 Co 4i 7 Co 4i 6.02 .
5 Co 4i 8 Co 4i 2.87 .
5 Co 4i 9 Co 2d 2.56 .
5 Co 4i 10 Co 2d 4.74 .
5 Co 4i 11 Co 4j 2.80 .
5 Co 4i 12 Co 4j 5.95 .
5 Co 4i 13 Co 4j 4.46 .
5 Co 4i 14 Co 4j 2.63 .
5 Co 4i 15 Fe 2b 3.94 .
5 Co 4i 16 Fe 2b 2.59 .
6 Co 4i 7 Co 4i 2.87 .
6 Co 4i 8 Co 4i 6.02 .
6 Co 4i 9 Co 2d 2.56 .
6 Co 4i 10 Co 2d 4.74 .
6 Co 4i 11 Co 4j 5.95 .
6 Co 4i 12 Co 4j 2.80 .
6 Co 4i 13 Co 4j 2.63 .
6 Co 4i 14 Co 4j 4.46 .
6 Co 4i 15 Fe 2b 3.94 .
6 Co 4i 16 Fe 2b 2.59 .
7 Co 4i 8 Co 4i 3.55 .
7 Co 4i 9 Co 2d 4.74 .
7 Co 4i 10 Co 2d 2.56 .
7 Co 4i 11 Co 4j 4.46 .
7 Co 4i 12 Co 4j 2.63 .
7 Co 4i 13 Co 4j 2.80 .
7 Co 4i 14 Co 4j 5.95 .
7 Co 4i 15 Fe 2b 2.59 .
7 Co 4i 16 Fe 2b 3.94 .
8 Co 4i 9 Co 2d 4.74 .
8 Co 4i 10 Co 2d 2.56 .
8 Co 4i 11 Co 4j 2.63 .
8 Co 4i 12 Co 4j 4.46 .
8 Co 4i 13 Co 4j 5.95 .
8 Co 4i 14 Co 4j 2.80 .
8 Co 4i 15 Fe 2b 2.59 .
8 Co 4i 16 Fe 2b 3.94 .
9 Co 2d 10 Co 2d 6.02 .
9 Co 2d 11 Co 4j 3.89 .
9 Co 2d 12 Co 4j 3.89 .
9 Co 2d 13 Co 4j 2.63 .
9 Co 2d 14 Co 4j 2.63 .
9 Co 2d 15 Fe 2b 6.00 .
9 Co 2d 16 Fe 2b 2.63 .
10 Co 2d 11 Co 4j 2.63 .
10 Co 2d 12 Co 4j 2.63 .
10 Co 2d 13 Co 4j 3.89 .
10 Co 2d 14 Co 4j 3.89 .
10 Co 2d 15 Fe 2b 2.63 .
10 Co 2d 16 Fe 2b 6.00 .
11 Co 4j 12 Co 4j 3.66 .
11 Co 4j 13 Co 4j 6.02 .
11 Co 4j 14 Co 4j 2.79 .
11 Co 4j 15 Fe 2b 2.60 .
11 Co 4j 16 Fe 2b 4.69 .
12 Co 4j 13 Co 4j 2.79 .
12 Co 4j 14 Co 4j 6.02 .
12 Co 4j 15 Fe 2b 2.60 .
12 Co 4j 16 Fe 2b 4.69 .
13 Co 4j 14 Co 4j 3.66 .
13 Co 4j 15 Fe 2b 4.69 .
13 Co 4j 16 Fe 2b 2.60 .
14 Co 4j 15 Fe 2b 4.69 .
14 Co 4j 16 Fe 2b 2.60 .
15 Fe 2b 16 Fe 2b 6.02 .
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) = (6, 16, 18) 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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