Material:

FeCo5N2

ID:

MMD-4

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

monoclinic

Space group number

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

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)

7.9255

b (Å)

4.5510

c (Å)

5.0459

α (deg.)

90.000

β (deg.)

120.923

γ (deg.)

90.000

Volume (Å3)

156.131

Density (g/cm3)

8.052

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

40.2 meV/atom

Formation energy above hull

73.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

12.74 μB/cell

Averaged magnetic moment

0.80 μB/atom

Magnetic polarization, Js = μ0Ms

0.95 T (= 756.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.29 MJ/m3 (= -0.28 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.34 MJ/m3 (= -0.33 meV/cell)

Magnetic anisotropy constant, Kb-a

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

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.63

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4c 0.247100 0.999980 0.249370 -0.04 . .
2 N 4c 0.752900 0.999980 0.750630 -0.04 . .
3 N 4c 0.747100 0.499980 0.249370 -0.04 . .
4 N 4c 0.252900 0.499980 0.750630 -0.04 . .
5 Co 2a 0.000000 0.829600 0.000000 0.98 . .
6 Co 2a 0.500000 0.329600 0.000000 0.98 . .
7 Co 4c 0.834450 0.168280 0.499520 0.74 . .
8 Co 4c 0.165550 0.168280 0.500480 0.74 . .
9 Co 4c 0.334450 0.668280 0.499520 0.74 . .
10 Co 4c 0.665550 0.668280 0.500480 0.74 . .
11 Co 4c 0.166870 0.337710 0.001830 0.90 . .
12 Co 4c 0.833130 0.337710 0.998170 0.90 . .
13 Co 4c 0.666870 0.837710 0.001830 0.90 . .
14 Co 4c 0.333130 0.837710 0.998170 0.90 . .
15 Fe 2b -0.000000 0.667010 0.500000 1.96 . .
16 Fe 2b 0.500000 0.167010 0.500000 1.96 . .
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 4c 2 N 4c 3.40 .
1 N 4c 3 N 4c 4.57 .
1 N 4c 4 N 4c 3.38 .
1 N 4c 5 Co 2a 1.87 .
1 N 4c 6 Co 2a 3.23 .
1 N 4c 7 Co 4c 3.59 .
1 N 4c 8 Co 4c 1.86 .
1 N 4c 9 Co 4c 1.86 .
1 N 4c 10 Co 4c 3.25 .
1 N 4c 11 Co 4c 1.87 .
1 N 4c 12 Co 4c 3.23 .
1 N 4c 13 Co 4c 3.61 .
1 N 4c 14 Co 4c 1.87 .
1 N 4c 15 Fe 2b 3.21 .
1 N 4c 16 Fe 2b 1.89 .
2 N 4c 3 N 4c 3.38 .
2 N 4c 4 N 4c 4.57 .
2 N 4c 5 Co 2a 1.87 .
2 N 4c 6 Co 2a 3.23 .
2 N 4c 7 Co 4c 1.86 .
2 N 4c 8 Co 4c 3.59 .
2 N 4c 9 Co 4c 3.25 .
2 N 4c 10 Co 4c 1.86 .
2 N 4c 11 Co 4c 3.23 .
2 N 4c 12 Co 4c 1.87 .
2 N 4c 13 Co 4c 1.87 .
2 N 4c 14 Co 4c 3.61 .
2 N 4c 15 Fe 2b 3.21 .
2 N 4c 16 Fe 2b 1.89 .
3 N 4c 4 N 4c 3.40 .
3 N 4c 5 Co 2a 3.23 .
3 N 4c 6 Co 2a 1.87 .
3 N 4c 7 Co 4c 1.86 .
3 N 4c 8 Co 4c 3.25 .
3 N 4c 9 Co 4c 3.59 .
3 N 4c 10 Co 4c 1.86 .
3 N 4c 11 Co 4c 3.61 .
3 N 4c 12 Co 4c 1.87 .
3 N 4c 13 Co 4c 1.87 .
3 N 4c 14 Co 4c 3.23 .
3 N 4c 15 Fe 2b 1.89 .
3 N 4c 16 Fe 2b 3.21 .
4 N 4c 5 Co 2a 3.23 .
4 N 4c 6 Co 2a 1.87 .
4 N 4c 7 Co 4c 3.25 .
4 N 4c 8 Co 4c 1.86 .
4 N 4c 9 Co 4c 1.86 .
4 N 4c 10 Co 4c 3.59 .
4 N 4c 11 Co 4c 1.87 .
4 N 4c 12 Co 4c 3.61 .
4 N 4c 13 Co 4c 3.23 .
4 N 4c 14 Co 4c 1.87 .
4 N 4c 15 Fe 2b 1.89 .
4 N 4c 16 Fe 2b 3.21 .
5 Co 2a 6 Co 2a 4.57 .
5 Co 2a 7 Co 4c 2.66 .
5 Co 2a 8 Co 4c 2.66 .
5 Co 2a 9 Co 4c 2.66 .
5 Co 2a 10 Co 4c 2.66 .
5 Co 2a 11 Co 4c 2.60 .
5 Co 2a 12 Co 4c 2.60 .
5 Co 2a 13 Co 4c 2.65 .
5 Co 2a 14 Co 4c 2.65 .
5 Co 2a 15 Fe 2b 2.63 .
5 Co 2a 16 Fe 2b 3.76 .
6 Co 2a 7 Co 4c 2.66 .
6 Co 2a 8 Co 4c 2.66 .
6 Co 2a 9 Co 4c 2.66 .
6 Co 2a 10 Co 4c 2.66 .
6 Co 2a 11 Co 4c 2.65 .
6 Co 2a 12 Co 4c 2.65 .
6 Co 2a 13 Co 4c 2.60 .
6 Co 2a 14 Co 4c 2.60 .
6 Co 2a 15 Fe 2b 3.76 .
6 Co 2a 16 Fe 2b 2.63 .
7 Co 4c 8 Co 4c 2.62 .
7 Co 4c 9 Co 4c 4.57 .
7 Co 4c 10 Co 4c 2.64 .
7 Co 4c 11 Co 4c 2.66 .
7 Co 4c 12 Co 4c 2.64 .
7 Co 4c 13 Co 4c 2.63 .
7 Co 4c 14 Co 4c 3.74 .
7 Co 4c 15 Fe 2b 2.62 .
7 Co 4c 16 Fe 2b 2.65 .
8 Co 4c 9 Co 4c 2.64 .
8 Co 4c 10 Co 4c 4.57 .
8 Co 4c 11 Co 4c 2.64 .
8 Co 4c 12 Co 4c 2.66 .
8 Co 4c 13 Co 4c 3.74 .
8 Co 4c 14 Co 4c 2.63 .
8 Co 4c 15 Fe 2b 2.62 .
8 Co 4c 16 Fe 2b 2.65 .
9 Co 4c 10 Co 4c 2.62 .
9 Co 4c 11 Co 4c 2.63 .
9 Co 4c 12 Co 4c 3.74 .
9 Co 4c 13 Co 4c 2.66 .
9 Co 4c 14 Co 4c 2.64 .
9 Co 4c 15 Fe 2b 2.65 .
9 Co 4c 16 Fe 2b 2.62 .
10 Co 4c 11 Co 4c 3.74 .
10 Co 4c 12 Co 4c 2.63 .
10 Co 4c 13 Co 4c 2.64 .
10 Co 4c 14 Co 4c 2.66 .
10 Co 4c 15 Fe 2b 2.65 .
10 Co 4c 16 Fe 2b 2.62 .
11 Co 4c 12 Co 4c 2.64 .
11 Co 4c 13 Co 4c 4.57 .
11 Co 4c 14 Co 4c 2.63 .
11 Co 4c 15 Fe 2b 2.64 .
11 Co 4c 16 Fe 2b 2.66 .
12 Co 4c 13 Co 4c 2.63 .
12 Co 4c 14 Co 4c 4.57 .
12 Co 4c 15 Fe 2b 2.64 .
12 Co 4c 16 Fe 2b 2.66 .
13 Co 4c 14 Co 4c 2.64 .
13 Co 4c 15 Fe 2b 2.66 .
13 Co 4c 16 Fe 2b 2.64 .
14 Co 4c 15 Fe 2b 2.66 .
14 Co 4c 16 Fe 2b 2.64 .
15 Fe 2b 16 Fe 2b 4.57 .
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) = (8, 12, 12) 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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