Material:

Fe3CoN

ID:

MMD-31

Explore database:

Compounds with the same formula: Fe3CoN (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

tetragonal

Space group number

107

Hermann-Mauguin

I4mm

Hall

I 4 -2

Point group

4mm

Structure data:

Normalized formula

Fe3CoN

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

3.7832

b (Å)

3.7832

c (Å)

14.7750

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

211.473

Density (g/cm3)

7.553

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-33.0 meV/atom

Formation energy above hull

57.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3CoN

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

34.63 μB/cell

Averaged magnetic moment

1.73 μB/atom

Magnetic polarization, Js = μ0Ms

1.91 T (= 1519.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.96 MJ/m3 (= 1.27 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.58

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.000000 0.000000 0.000000 0.05 . .
2 N 2a 0.500000 0.500000 0.500000 0.05 . .
3 N 2a 0.000000 0.000000 0.747580 0.03 . .
4 N 2a 0.500000 0.500000 0.247580 0.03 . .
5 Co 2a 0.000000 0.000000 0.128780 1.56 . .
6 Co 2a 0.500000 0.500000 0.628780 1.56 . .
7 Co 2a 0.000000 0.000000 0.873330 1.20 . .
8 Co 2a 0.500000 0.500000 0.373330 1.20 . .
9 Fe 4b 0.000000 0.500000 0.999210 2.00 . .
10 Fe 4b 0.500000 0.000000 0.999210 2.00 . .
11 Fe 4b 0.500000 0.000000 0.499210 2.00 . .
12 Fe 4b 0.000000 0.500000 0.499210 2.00 . .
13 Fe 2a 0.000000 0.000000 0.374570 2.72 . .
14 Fe 2a 0.500000 0.500000 0.874570 2.72 . .
15 Fe 2a 0.000000 0.000000 0.615290 2.50 . .
16 Fe 2a 0.500000 0.500000 0.115290 2.50 . .
17 Fe 4b 0.000000 0.500000 0.248100 2.10 . .
18 Fe 4b 0.500000 0.000000 0.248100 2.10 . .
19 Fe 4b 0.500000 0.000000 0.748100 2.10 . .
20 Fe 4b 0.000000 0.500000 0.748100 2.10 . .
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 2a 2 N 2a 7.86 .
1 N 2a 3 N 2a 3.73 .
1 N 2a 4 N 2a 4.53 .
1 N 2a 5 Co 2a 1.90 .
1 N 2a 6 Co 2a 6.10 .
1 N 2a 7 Co 2a 1.87 .
1 N 2a 8 Co 2a 6.13 .
1 N 2a 9 Fe 4b 1.89 .
1 N 2a 10 Fe 4b 1.89 .
1 N 2a 11 Fe 4b 7.61 .
1 N 2a 12 Fe 4b 7.61 .
1 N 2a 13 Fe 2a 5.53 .
1 N 2a 14 Fe 2a 3.25 .
1 N 2a 15 Fe 2a 5.68 .
1 N 2a 16 Fe 2a 3.17 .
1 N 2a 17 Fe 4b 4.12 .
1 N 2a 18 Fe 4b 4.12 .
1 N 2a 19 Fe 4b 4.17 .
1 N 2a 20 Fe 4b 4.17 .
2 N 2a 3 N 2a 4.53 .
2 N 2a 4 N 2a 3.73 .
2 N 2a 5 Co 2a 6.10 .
2 N 2a 6 Co 2a 1.90 .
2 N 2a 7 Co 2a 6.13 .
2 N 2a 8 Co 2a 1.87 .
2 N 2a 9 Fe 4b 7.61 .
2 N 2a 10 Fe 4b 7.61 .
2 N 2a 11 Fe 4b 1.89 .
2 N 2a 12 Fe 4b 1.89 .
2 N 2a 13 Fe 2a 3.25 .
2 N 2a 14 Fe 2a 5.53 .
2 N 2a 15 Fe 2a 3.17 .
2 N 2a 16 Fe 2a 5.68 .
2 N 2a 17 Fe 4b 4.17 .
2 N 2a 18 Fe 4b 4.17 .
2 N 2a 19 Fe 4b 4.12 .
2 N 2a 20 Fe 4b 4.12 .
3 N 2a 4 N 2a 7.86 .
3 N 2a 5 Co 2a 5.63 .
3 N 2a 6 Co 2a 3.20 .
3 N 2a 7 Co 2a 1.86 .
3 N 2a 8 Co 2a 6.14 .
3 N 2a 9 Fe 4b 4.17 .
3 N 2a 10 Fe 4b 4.17 .
3 N 2a 11 Fe 4b 4.13 .
3 N 2a 12 Fe 4b 4.13 .
3 N 2a 13 Fe 2a 5.51 .
3 N 2a 14 Fe 2a 3.27 .
3 N 2a 15 Fe 2a 1.95 .
3 N 2a 16 Fe 2a 6.06 .
3 N 2a 17 Fe 4b 7.62 .
3 N 2a 18 Fe 4b 7.62 .
3 N 2a 19 Fe 4b 1.89 .
3 N 2a 20 Fe 4b 1.89 .
4 N 2a 5 Co 2a 3.20 .
4 N 2a 6 Co 2a 5.63 .
4 N 2a 7 Co 2a 6.14 .
4 N 2a 8 Co 2a 1.86 .
4 N 2a 9 Fe 4b 4.13 .
4 N 2a 10 Fe 4b 4.13 .
4 N 2a 11 Fe 4b 4.17 .
4 N 2a 12 Fe 4b 4.17 .
4 N 2a 13 Fe 2a 3.27 .
4 N 2a 14 Fe 2a 5.51 .
4 N 2a 15 Fe 2a 6.06 .
4 N 2a 16 Fe 2a 1.95 .
4 N 2a 17 Fe 4b 1.89 .
4 N 2a 18 Fe 4b 1.89 .
4 N 2a 19 Fe 4b 7.62 .
4 N 2a 20 Fe 4b 7.62 .
5 Co 2a 6 Co 2a 7.86 .
5 Co 2a 7 Co 2a 3.77 .
5 Co 2a 8 Co 2a 4.50 .
5 Co 2a 9 Fe 4b 2.69 .
5 Co 2a 10 Fe 4b 2.69 .
5 Co 2a 11 Fe 4b 5.79 .
5 Co 2a 12 Fe 4b 5.79 .
5 Co 2a 13 Fe 2a 3.63 .
5 Co 2a 14 Fe 2a 4.61 .
5 Co 2a 15 Fe 2a 7.19 .
5 Co 2a 16 Fe 2a 2.68 .
5 Co 2a 17 Fe 4b 2.59 .
5 Co 2a 18 Fe 4b 2.59 .
5 Co 2a 19 Fe 4b 5.93 .
5 Co 2a 20 Fe 4b 5.93 .
6 Co 2a 7 Co 2a 4.50 .
6 Co 2a 8 Co 2a 3.77 .
6 Co 2a 9 Fe 4b 5.79 .
6 Co 2a 10 Fe 4b 5.79 .
6 Co 2a 11 Fe 4b 2.69 .
6 Co 2a 12 Fe 4b 2.69 .
6 Co 2a 13 Fe 2a 4.61 .
6 Co 2a 14 Fe 2a 3.63 .
6 Co 2a 15 Fe 2a 2.68 .
6 Co 2a 16 Fe 2a 7.19 .
6 Co 2a 17 Fe 4b 5.93 .
6 Co 2a 18 Fe 4b 5.93 .
6 Co 2a 19 Fe 4b 2.59 .
6 Co 2a 20 Fe 4b 2.59 .
7 Co 2a 8 Co 2a 7.86 .
7 Co 2a 9 Fe 4b 2.65 .
7 Co 2a 10 Fe 4b 2.65 .
7 Co 2a 11 Fe 4b 5.84 .
7 Co 2a 12 Fe 4b 5.84 .
7 Co 2a 13 Fe 2a 7.37 .
7 Co 2a 14 Fe 2a 2.68 .
7 Co 2a 15 Fe 2a 3.81 .
7 Co 2a 16 Fe 2a 4.47 .
7 Co 2a 17 Fe 4b 5.85 .
7 Co 2a 18 Fe 4b 5.85 .
7 Co 2a 19 Fe 4b 2.65 .
7 Co 2a 20 Fe 4b 2.65 .
8 Co 2a 9 Fe 4b 5.84 .
8 Co 2a 10 Fe 4b 5.84 .
8 Co 2a 11 Fe 4b 2.65 .
8 Co 2a 12 Fe 4b 2.65 .
8 Co 2a 13 Fe 2a 2.68 .
8 Co 2a 14 Fe 2a 7.37 .
8 Co 2a 15 Fe 2a 4.47 .
8 Co 2a 16 Fe 2a 3.81 .
8 Co 2a 17 Fe 4b 2.65 .
8 Co 2a 18 Fe 4b 2.65 .
8 Co 2a 19 Fe 4b 5.85 .
8 Co 2a 20 Fe 4b 5.85 .
9 Fe 4b 10 Fe 4b 2.68 .
9 Fe 4b 11 Fe 4b 7.86 .
9 Fe 4b 12 Fe 4b 7.39 .
9 Fe 4b 13 Fe 2a 5.86 .
9 Fe 4b 14 Fe 2a 2.64 .
9 Fe 4b 15 Fe 2a 5.98 .
9 Fe 4b 16 Fe 2a 2.55 .
9 Fe 4b 17 Fe 4b 3.68 .
9 Fe 4b 18 Fe 4b 4.55 .
9 Fe 4b 19 Fe 4b 4.57 .
9 Fe 4b 20 Fe 4b 3.71 .
10 Fe 4b 11 Fe 4b 7.39 .
10 Fe 4b 12 Fe 4b 7.86 .
10 Fe 4b 13 Fe 2a 5.86 .
10 Fe 4b 14 Fe 2a 2.64 .
10 Fe 4b 15 Fe 2a 5.98 .
10 Fe 4b 16 Fe 2a 2.55 .
10 Fe 4b 17 Fe 4b 4.55 .
10 Fe 4b 18 Fe 4b 3.68 .
10 Fe 4b 19 Fe 4b 3.71 .
10 Fe 4b 20 Fe 4b 4.57 .
11 Fe 4b 12 Fe 4b 2.68 .
11 Fe 4b 13 Fe 2a 2.64 .
11 Fe 4b 14 Fe 2a 5.86 .
11 Fe 4b 15 Fe 2a 2.55 .
11 Fe 4b 16 Fe 2a 5.98 .
11 Fe 4b 17 Fe 4b 4.57 .
11 Fe 4b 18 Fe 4b 3.71 .
11 Fe 4b 19 Fe 4b 3.68 .
11 Fe 4b 20 Fe 4b 4.55 .
12 Fe 4b 13 Fe 2a 2.64 .
12 Fe 4b 14 Fe 2a 5.86 .
12 Fe 4b 15 Fe 2a 2.55 .
12 Fe 4b 16 Fe 2a 5.98 .
12 Fe 4b 17 Fe 4b 3.71 .
12 Fe 4b 18 Fe 4b 4.57 .
12 Fe 4b 19 Fe 4b 4.55 .
12 Fe 4b 20 Fe 4b 3.68 .
13 Fe 2a 14 Fe 2a 7.86 .
13 Fe 2a 15 Fe 2a 3.56 .
13 Fe 2a 16 Fe 2a 4.67 .
13 Fe 2a 17 Fe 4b 2.66 .
13 Fe 2a 18 Fe 4b 2.66 .
13 Fe 2a 19 Fe 4b 5.83 .
13 Fe 2a 20 Fe 4b 5.83 .
14 Fe 2a 15 Fe 2a 4.67 .
14 Fe 2a 16 Fe 2a 3.56 .
14 Fe 2a 17 Fe 4b 5.83 .
14 Fe 2a 18 Fe 4b 5.83 .
14 Fe 2a 19 Fe 4b 2.66 .
14 Fe 2a 20 Fe 4b 2.66 .
15 Fe 2a 16 Fe 2a 7.86 .
15 Fe 2a 17 Fe 4b 5.75 .
15 Fe 2a 18 Fe 4b 5.75 .
15 Fe 2a 19 Fe 4b 2.73 .
15 Fe 2a 20 Fe 4b 2.73 .
16 Fe 2a 17 Fe 4b 2.73 .
16 Fe 2a 18 Fe 4b 2.73 .
16 Fe 2a 19 Fe 4b 5.75 .
16 Fe 2a 20 Fe 4b 5.75 .
17 Fe 4b 18 Fe 4b 2.68 .
17 Fe 4b 19 Fe 4b 7.86 .
17 Fe 4b 20 Fe 4b 7.39 .
18 Fe 4b 19 Fe 4b 7.39 .
18 Fe 4b 20 Fe 4b 7.86 .
19 Fe 4b 20 Fe 4b 2.68 .
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, 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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