Material:

Fe5Co2N

ID:

MMD-74

Explore database:

Compounds with the same formula: Fe5Co2N (6 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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe5Co2N

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

16

Structure search

AGA search

Lattice parameters:

a (Å)

3.8635

b (Å)

3.8589

c (Å)

11.9323

α (deg.)

90.000

β (deg.)

99.128

γ (deg.)

90.000

Volume (Å3)

175.647

Density (g/cm3)

7.773

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-23.4 meV/atom

Formation energy above hull

56.3 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe5Co2N

6 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

31.37 μB/cell

Averaged magnetic moment

1.96 μB/atom

Magnetic polarization, Js = μ0Ms

2.08 T (= 1655.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.22 MJ/m3 (= 1.33 meV/cell)

Magnetic anisotropy constant, Kb-c

1.13 MJ/m3 (= 1.24 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.09 MJ/m3 (= -0.09 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.59

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 0.02 . .
2 N 1a 0.841670 0.000000 0.683660 0.01 . .
3 Co 1a 0.201440 0.000000 0.402480 1.71 . .
4 Co 1b 0.701330 0.500000 0.402460 1.72 . .
5 Co 1b 0.576460 0.500000 0.149980 1.73 . .
6 Co 1a 0.081100 0.000000 0.157440 1.38 . .
7 Fe 1b 0.418770 0.500000 0.839680 2.69 . .
8 Fe 1b 0.267230 0.500000 0.536190 2.56 . .
9 Fe 1b 0.139370 0.500000 0.277310 2.51 . .
10 Fe 1a 0.501850 0.000000 0.003020 2.16 . .
11 Fe 1a 0.341290 0.000000 0.683360 2.06 . .
12 Fe 1a 0.761080 0.000000 0.525170 2.17 . .
13 Fe 1b 0.002200 0.500000 0.002260 2.16 . .
14 Fe 1a 0.919140 0.000000 0.841380 2.03 . .
15 Fe 1a 0.639360 0.000000 0.276780 2.50 . .
16 Fe 1b 0.841150 0.500000 0.683630 2.06 . .
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 1a 3.73 .
1 N 1a 3 Co 1a 4.74 .
1 N 1a 4 Co 1b 5.47 .
1 N 1a 5 Co 1b 3.25 .
1 N 1a 6 Co 1a 1.85 .
1 N 1a 7 Fe 1b 3.31 .
1 N 1a 8 Fe 1b 6.10 .
1 N 1a 9 Fe 1b 3.79 .
1 N 1a 10 Fe 1a 1.93 .
1 N 1a 11 Fe 1a 4.19 .
1 N 1a 12 Fe 1a 5.59 .
1 N 1a 13 Fe 1b 1.93 .
1 N 1a 14 Fe 1a 1.87 .
1 N 1a 15 Fe 1a 3.78 .
1 N 1a 16 Fe 1b 4.20 .
2 N 1a 3 Co 1a 3.83 .
2 N 1a 4 Co 1b 3.83 .
2 N 1a 5 Co 1b 6.13 .
2 N 1a 6 Co 1a 5.58 .
2 N 1a 7 Fe 1b 3.29 .
2 N 1a 8 Fe 1b 3.23 .
2 N 1a 9 Fe 1b 5.51 .
2 N 1a 10 Fe 1a 4.22 .
2 N 1a 11 Fe 1a 1.93 .
2 N 1a 12 Fe 1a 1.87 .
2 N 1a 13 Fe 1b 4.22 .
2 N 1a 14 Fe 1a 1.86 .
2 N 1a 15 Fe 1a 4.79 .
2 N 1a 16 Fe 1b 1.93 .
3 Co 1a 4 Co 1b 2.73 .
3 Co 1a 5 Co 1b 4.04 .
3 Co 1a 6 Co 1a 2.89 .
3 Co 1a 7 Fe 1b 5.50 .
3 Co 1a 8 Fe 1b 2.49 .
3 Co 1a 9 Fe 1b 2.43 .
3 Co 1a 10 Fe 1a 5.08 .
3 Co 1a 11 Fe 1a 3.31 .
3 Co 1a 12 Fe 1a 2.41 .
3 Co 1a 13 Fe 1b 5.09 .
3 Co 1a 14 Fe 1a 5.52 .
3 Co 1a 15 Fe 1a 2.43 .
3 Co 1a 16 Fe 1b 4.29 .
4 Co 1b 5 Co 1b 2.97 .
4 Co 1b 6 Co 1a 3.97 .
4 Co 1b 7 Fe 1b 5.50 .
4 Co 1b 8 Fe 1b 2.49 .
4 Co 1b 9 Fe 1b 2.43 .
4 Co 1b 10 Fe 1a 5.09 .
4 Co 1b 11 Fe 1a 4.29 .
4 Co 1b 12 Fe 1a 2.41 .
4 Co 1b 13 Fe 1b 5.09 .
4 Co 1b 14 Fe 1a 5.52 .
4 Co 1b 15 Fe 1a 2.43 .
4 Co 1b 16 Fe 1b 3.31 .
5 Co 1b 6 Co 1a 2.73 .
5 Co 1b 7 Fe 1b 3.66 .
5 Co 1b 8 Fe 1b 4.94 .
5 Co 1b 9 Fe 1b 2.44 .
5 Co 1b 10 Fe 1a 2.59 .
5 Co 1b 11 Fe 1a 5.83 .
5 Co 1b 12 Fe 1a 4.82 .
5 Co 1b 13 Fe 1b 2.59 .
5 Co 1b 14 Fe 1a 4.54 .
5 Co 1b 15 Fe 1a 2.44 .
5 Co 1b 16 Fe 1b 5.82 .
6 Co 1a 7 Fe 1b 4.62 .
6 Co 1a 8 Fe 1b 4.86 .
6 Co 1a 9 Fe 1b 2.39 .
6 Co 1a 10 Fe 1a 2.64 .
6 Co 1a 11 Fe 1a 5.90 .
6 Co 1a 12 Fe 1a 4.74 .
6 Co 1a 13 Fe 1b 2.66 .
6 Co 1a 14 Fe 1a 3.72 .
6 Co 1a 15 Fe 1a 2.39 .
6 Co 1a 16 Fe 1b 5.91 .
7 Fe 1b 8 Fe 1b 3.58 .
7 Fe 1b 9 Fe 1b 5.50 .
7 Fe 1b 10 Fe 1a 2.73 .
7 Fe 1b 11 Fe 1a 2.67 .
7 Fe 1b 12 Fe 1a 4.60 .
7 Fe 1b 13 Fe 1b 2.71 .
7 Fe 1b 14 Fe 1a 2.73 .
7 Fe 1b 15 Fe 1a 5.50 .
7 Fe 1b 16 Fe 1b 2.66 .
8 Fe 1b 9 Fe 1b 3.05 .
8 Fe 1b 10 Fe 1a 5.83 .
8 Fe 1b 11 Fe 1a 2.59 .
8 Fe 1b 12 Fe 1a 2.73 .
8 Fe 1b 13 Fe 1b 5.81 .
8 Fe 1b 14 Fe 1a 4.51 .
8 Fe 1b 15 Fe 1a 4.10 .
8 Fe 1b 16 Fe 1b 2.59 .
9 Fe 1b 10 Fe 1a 4.22 .
9 Fe 1b 11 Fe 1a 5.16 .
9 Fe 1b 12 Fe 1a 4.00 .
9 Fe 1b 13 Fe 1b 3.24 .
9 Fe 1b 14 Fe 1a 5.49 .
9 Fe 1b 15 Fe 1a 2.73 .
9 Fe 1b 16 Fe 1b 5.16 .
10 Fe 1a 11 Fe 1a 3.77 .
10 Fe 1a 12 Fe 1a 5.94 .
10 Fe 1a 13 Fe 1b 2.73 .
10 Fe 1a 14 Fe 1a 2.70 .
10 Fe 1a 15 Fe 1a 3.23 .
10 Fe 1a 16 Fe 1b 4.64 .
11 Fe 1a 12 Fe 1a 2.68 .
11 Fe 1a 13 Fe 1b 4.64 .
11 Fe 1a 14 Fe 1a 2.68 .
11 Fe 1a 15 Fe 1a 5.16 .
11 Fe 1a 16 Fe 1b 2.73 .
12 Fe 1a 13 Fe 1b 5.94 .
12 Fe 1a 14 Fe 1a 3.73 .
12 Fe 1a 15 Fe 1a 2.93 .
12 Fe 1a 16 Fe 1b 2.68 .
13 Fe 1b 14 Fe 1a 2.70 .
13 Fe 1b 15 Fe 1a 4.23 .
13 Fe 1b 16 Fe 1b 3.75 .
14 Fe 1a 15 Fe 1a 5.47 .
14 Fe 1a 16 Fe 1b 2.68 .
15 Fe 1a 16 Fe 1b 5.17 .
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) = (14, 14, 4) 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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