Material:

Fe5Co3N

ID:

MMD-91

Explore database:

Compounds with the same formula: Fe5Co3N (12 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

tetragonal

Space group number

129

Hermann-Mauguin

P4/nmm

Hall

P 4ab 2ab -1ab

Point group

4/mmm

Structure data:

Normalized formula

Fe5Co3N

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

6

Structure search

AGA search

Lattice parameters:

a (Å)

5.6003

b (Å)

5.6003

c (Å)

6.2630

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

196.429

Density (g/cm3)

7.947

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-15.3 meV/atom

Formation energy above hull

67.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe5Co3N

12 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

33.92 μB/cell

Averaged magnetic moment

1.88 μB/atom

Magnetic polarization, Js = μ0Ms

2.01 T (= 1599.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.98 MJ/m3 (= 2.42 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.79

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2c 0.250000 0.250000 0.248420 -0.05 . .
2 N 2c 0.750000 0.750000 0.751580 -0.05 . .
3 Co 2c 0.250000 0.250000 0.956150 1.23 . .
4 Co 2c 0.750000 0.750000 0.043850 1.23 . .
5 Co 2a 0.750000 0.250000 0.000000 1.84 . .
6 Co 2a 0.250000 0.750000 0.000000 1.84 . .
7 Co 2b 0.750000 0.250000 0.500000 1.85 . .
8 Co 2b 0.250000 0.750000 0.500000 1.85 . .
9 Fe 8j 0.505890 0.505890 0.747580 2.33 . .
10 Fe 8j 0.494110 0.494110 0.252420 2.33 . .
11 Fe 8j 0.994110 0.994110 0.747580 2.33 . .
12 Fe 8j 0.005890 0.005890 0.252420 2.33 . .
13 Fe 8j 0.994110 0.505890 0.747580 2.33 . .
14 Fe 8j 0.005890 0.494110 0.252420 2.33 . .
15 Fe 8j 0.505890 0.994110 0.747580 2.33 . .
16 Fe 8j 0.494110 0.005890 0.252420 2.33 . .
17 Fe 2c 0.250000 0.250000 0.543850 1.76 . .
18 Fe 2c 0.750000 0.750000 0.456150 1.76 . .
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 2c 2 N 2c 5.04 .
1 N 2c 3 Co 2c 1.83 .
1 N 2c 4 Co 2c 4.16 .
1 N 2c 5 Co 2a 3.20 .
1 N 2c 6 Co 2a 3.20 .
1 N 2c 7 Co 2b 3.21 .
1 N 2c 8 Co 2b 3.21 .
1 N 2c 9 Fe 8j 3.73 .
1 N 2c 10 Fe 8j 1.93 .
1 N 2c 11 Fe 8j 3.73 .
1 N 2c 12 Fe 8j 1.93 .
1 N 2c 13 Fe 8j 3.73 .
1 N 2c 14 Fe 8j 1.93 .
1 N 2c 15 Fe 8j 3.73 .
1 N 2c 16 Fe 8j 1.93 .
1 N 2c 17 Fe 2c 1.85 .
1 N 2c 18 Fe 2c 4.17 .
2 N 2c 3 Co 2c 4.16 .
2 N 2c 4 Co 2c 1.83 .
2 N 2c 5 Co 2a 3.20 .
2 N 2c 6 Co 2a 3.20 .
2 N 2c 7 Co 2b 3.21 .
2 N 2c 8 Co 2b 3.21 .
2 N 2c 9 Fe 8j 1.93 .
2 N 2c 10 Fe 8j 3.73 .
2 N 2c 11 Fe 8j 1.93 .
2 N 2c 12 Fe 8j 3.73 .
2 N 2c 13 Fe 8j 1.93 .
2 N 2c 14 Fe 8j 3.73 .
2 N 2c 15 Fe 8j 1.93 .
2 N 2c 16 Fe 8j 3.73 .
2 N 2c 17 Fe 2c 4.17 .
2 N 2c 18 Fe 2c 1.85 .
3 Co 2c 4 Co 2c 4.00 .
3 Co 2c 5 Co 2a 2.81 .
3 Co 2c 6 Co 2a 2.81 .
3 Co 2c 7 Co 2b 4.00 .
3 Co 2c 8 Co 2b 4.00 .
3 Co 2c 9 Fe 8j 2.41 .
3 Co 2c 10 Fe 8j 2.68 .
3 Co 2c 11 Fe 8j 2.41 .
3 Co 2c 12 Fe 8j 2.68 .
3 Co 2c 13 Fe 8j 2.41 .
3 Co 2c 14 Fe 8j 2.68 .
3 Co 2c 15 Fe 8j 2.41 .
3 Co 2c 16 Fe 8j 2.68 .
3 Co 2c 17 Fe 2c 2.58 .
3 Co 2c 18 Fe 2c 5.05 .
4 Co 2c 5 Co 2a 2.81 .
4 Co 2c 6 Co 2a 2.81 .
4 Co 2c 7 Co 2b 4.00 .
4 Co 2c 8 Co 2b 4.00 .
4 Co 2c 9 Fe 8j 2.68 .
4 Co 2c 10 Fe 8j 2.41 .
4 Co 2c 11 Fe 8j 2.68 .
4 Co 2c 12 Fe 8j 2.41 .
4 Co 2c 13 Fe 8j 2.68 .
4 Co 2c 14 Fe 8j 2.41 .
4 Co 2c 15 Fe 8j 2.68 .
4 Co 2c 16 Fe 8j 2.41 .
4 Co 2c 17 Fe 2c 5.05 .
4 Co 2c 18 Fe 2c 2.58 .
5 Co 2a 6 Co 2a 3.96 .
5 Co 2a 7 Co 2b 3.13 .
5 Co 2a 8 Co 2b 5.05 .
5 Co 2a 9 Fe 8j 2.53 .
5 Co 2a 10 Fe 8j 2.53 .
5 Co 2a 11 Fe 8j 2.53 .
5 Co 2a 12 Fe 8j 2.53 .
5 Co 2a 13 Fe 8j 2.53 .
5 Co 2a 14 Fe 8j 2.53 .
5 Co 2a 15 Fe 8j 2.53 .
5 Co 2a 16 Fe 8j 2.53 .
5 Co 2a 17 Fe 2c 4.00 .
5 Co 2a 18 Fe 2c 4.00 .
6 Co 2a 7 Co 2b 5.05 .
6 Co 2a 8 Co 2b 3.13 .
6 Co 2a 9 Fe 8j 2.53 .
6 Co 2a 10 Fe 8j 2.53 .
6 Co 2a 11 Fe 8j 2.53 .
6 Co 2a 12 Fe 8j 2.53 .
6 Co 2a 13 Fe 8j 2.53 .
6 Co 2a 14 Fe 8j 2.53 .
6 Co 2a 15 Fe 8j 2.53 .
6 Co 2a 16 Fe 8j 2.53 .
6 Co 2a 17 Fe 2c 4.00 .
6 Co 2a 18 Fe 2c 4.00 .
7 Co 2b 8 Co 2b 3.96 .
7 Co 2b 9 Fe 8j 2.52 .
7 Co 2b 10 Fe 8j 2.52 .
7 Co 2b 11 Fe 8j 2.52 .
7 Co 2b 12 Fe 8j 2.52 .
7 Co 2b 13 Fe 8j 2.52 .
7 Co 2b 14 Fe 8j 2.52 .
7 Co 2b 15 Fe 8j 2.52 .
7 Co 2b 16 Fe 8j 2.52 .
7 Co 2b 17 Fe 2c 2.81 .
7 Co 2b 18 Fe 2c 2.81 .
8 Co 2b 9 Fe 8j 2.52 .
8 Co 2b 10 Fe 8j 2.52 .
8 Co 2b 11 Fe 8j 2.52 .
8 Co 2b 12 Fe 8j 2.52 .
8 Co 2b 13 Fe 8j 2.52 .
8 Co 2b 14 Fe 8j 2.52 .
8 Co 2b 15 Fe 8j 2.52 .
8 Co 2b 16 Fe 8j 2.52 .
8 Co 2b 17 Fe 2c 2.81 .
8 Co 2b 18 Fe 2c 2.81 .
9 Fe 8j 10 Fe 8j 3.10 .
9 Fe 8j 11 Fe 8j 3.87 .
9 Fe 8j 12 Fe 8j 5.03 .
9 Fe 8j 13 Fe 8j 2.73 .
9 Fe 8j 14 Fe 8j 4.18 .
9 Fe 8j 15 Fe 8j 2.73 .
9 Fe 8j 16 Fe 8j 4.18 .
9 Fe 8j 17 Fe 2c 2.39 .
9 Fe 8j 18 Fe 2c 2.66 .
10 Fe 8j 11 Fe 8j 5.03 .
10 Fe 8j 12 Fe 8j 3.87 .
10 Fe 8j 13 Fe 8j 4.18 .
10 Fe 8j 14 Fe 8j 2.73 .
10 Fe 8j 15 Fe 8j 4.18 .
10 Fe 8j 16 Fe 8j 2.73 .
10 Fe 8j 17 Fe 2c 2.66 .
10 Fe 8j 18 Fe 2c 2.39 .
11 Fe 8j 12 Fe 8j 3.10 .
11 Fe 8j 13 Fe 8j 2.73 .
11 Fe 8j 14 Fe 8j 4.18 .
11 Fe 8j 15 Fe 8j 2.73 .
11 Fe 8j 16 Fe 8j 4.18 .
11 Fe 8j 17 Fe 2c 2.39 .
11 Fe 8j 18 Fe 2c 2.66 .
12 Fe 8j 13 Fe 8j 4.18 .
12 Fe 8j 14 Fe 8j 2.73 .
12 Fe 8j 15 Fe 8j 4.18 .
12 Fe 8j 16 Fe 8j 2.73 .
12 Fe 8j 17 Fe 2c 2.66 .
12 Fe 8j 18 Fe 2c 2.39 .
13 Fe 8j 14 Fe 8j 3.10 .
13 Fe 8j 15 Fe 8j 3.87 .
13 Fe 8j 16 Fe 8j 5.03 .
13 Fe 8j 17 Fe 2c 2.39 .
13 Fe 8j 18 Fe 2c 2.66 .
14 Fe 8j 15 Fe 8j 5.03 .
14 Fe 8j 16 Fe 8j 3.87 .
14 Fe 8j 17 Fe 2c 2.66 .
14 Fe 8j 18 Fe 2c 2.39 .
15 Fe 8j 16 Fe 8j 3.10 .
15 Fe 8j 17 Fe 2c 2.39 .
15 Fe 8j 18 Fe 2c 2.66 .
16 Fe 8j 17 Fe 2c 2.66 .
16 Fe 8j 18 Fe 2c 2.39 .
17 Fe 2c 18 Fe 2c 4.00 .
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) = (12, 12, 10) 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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