Material:

FeCo7N

ID:

MMD-79

Explore database:

Compounds with the same formula: FeCo7N (10 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

FeCo7N

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)

5.0873

b (Å)

5.0873

c (Å)

7.2416

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

187.421

Density (g/cm3)

8.548

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

7.9 meV/atom

Formation energy above hull

37.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo7N

10 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

24.67 μB/cell

Averaged magnetic moment

1.37 μB/atom

Magnetic polarization, Js = μ0Ms

1.53 T (= 1217.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.17 MJ/m3 (= -0.20 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.31

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 0.749460 -0.01 . .
2 N 2c 0.750000 0.750000 0.250540 -0.01 . .
3 Co 8j 0.991190 0.991190 0.747030 1.23 . .
4 Co 8j 0.008810 0.008810 0.252970 1.23 . .
5 Co 8j 0.508810 0.508810 0.747030 1.23 . .
6 Co 8j 0.491190 0.491190 0.252970 1.23 . .
7 Co 8j 0.508810 0.991190 0.747030 1.23 . .
8 Co 8j 0.491190 0.008810 0.252970 1.23 . .
9 Co 8j 0.991190 0.508810 0.747030 1.23 . .
10 Co 8j 0.008810 0.491190 0.252970 1.23 . .
11 Co 2c 0.250000 0.250000 0.490750 1.28 . .
12 Co 2c 0.750000 0.750000 0.509250 1.28 . .
13 Co 2c 0.250000 0.250000 0.006810 1.23 . .
14 Co 2c 0.750000 0.750000 0.993190 1.23 . .
15 Co 2b 0.750000 0.250000 0.500000 1.88 . .
16 Co 2b 0.250000 0.750000 0.500000 1.88 . .
17 Fe 2a 0.750000 0.250000 0.000000 2.99 . .
18 Fe 2a 0.250000 0.750000 0.000000 2.99 . .
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 5.10 .
1 N 2c 3 Co 8j 1.86 .
1 N 2c 4 Co 8j 3.99 .
1 N 2c 5 Co 8j 1.86 .
1 N 2c 6 Co 8j 3.99 .
1 N 2c 7 Co 8j 1.86 .
1 N 2c 8 Co 8j 3.99 .
1 N 2c 9 Co 8j 1.86 .
1 N 2c 10 Co 8j 3.99 .
1 N 2c 11 Co 2c 1.87 .
1 N 2c 12 Co 2c 4.00 .
1 N 2c 13 Co 2c 1.86 .
1 N 2c 14 Co 2c 4.01 .
1 N 2c 15 Co 2b 3.12 .
1 N 2c 16 Co 2b 3.12 .
1 N 2c 17 Fe 2a 3.12 .
1 N 2c 18 Fe 2a 3.12 .
2 N 2c 3 Co 8j 3.99 .
2 N 2c 4 Co 8j 1.86 .
2 N 2c 5 Co 8j 3.99 .
2 N 2c 6 Co 8j 1.86 .
2 N 2c 7 Co 8j 3.99 .
2 N 2c 8 Co 8j 1.86 .
2 N 2c 9 Co 8j 3.99 .
2 N 2c 10 Co 8j 1.86 .
2 N 2c 11 Co 2c 4.00 .
2 N 2c 12 Co 2c 1.87 .
2 N 2c 13 Co 2c 4.01 .
2 N 2c 14 Co 2c 1.86 .
2 N 2c 15 Co 2b 3.12 .
2 N 2c 16 Co 2b 3.12 .
2 N 2c 17 Fe 2a 3.12 .
2 N 2c 18 Fe 2a 3.12 .
3 Co 8j 4 Co 8j 3.58 .
3 Co 8j 5 Co 8j 3.47 .
3 Co 8j 6 Co 8j 5.07 .
3 Co 8j 7 Co 8j 2.45 .
3 Co 8j 8 Co 8j 4.39 .
3 Co 8j 9 Co 8j 2.45 .
3 Co 8j 10 Co 8j 4.39 .
3 Co 8j 11 Co 2c 2.63 .
3 Co 8j 12 Co 2c 2.44 .
3 Co 8j 13 Co 2c 2.65 .
3 Co 8j 14 Co 2c 2.49 .
3 Co 8j 15 Co 2b 2.54 .
3 Co 8j 16 Co 2b 2.54 .
3 Co 8j 17 Fe 2a 2.57 .
3 Co 8j 18 Fe 2a 2.57 .
4 Co 8j 5 Co 8j 5.07 .
4 Co 8j 6 Co 8j 3.47 .
4 Co 8j 7 Co 8j 4.39 .
4 Co 8j 8 Co 8j 2.45 .
4 Co 8j 9 Co 8j 4.39 .
4 Co 8j 10 Co 8j 2.45 .
4 Co 8j 11 Co 2c 2.44 .
4 Co 8j 12 Co 2c 2.63 .
4 Co 8j 13 Co 2c 2.49 .
4 Co 8j 14 Co 2c 2.65 .
4 Co 8j 15 Co 2b 2.54 .
4 Co 8j 16 Co 2b 2.54 .
4 Co 8j 17 Fe 2a 2.57 .
4 Co 8j 18 Fe 2a 2.57 .
5 Co 8j 6 Co 8j 3.58 .
5 Co 8j 7 Co 8j 2.45 .
5 Co 8j 8 Co 8j 4.39 .
5 Co 8j 9 Co 8j 2.45 .
5 Co 8j 10 Co 8j 4.39 .
5 Co 8j 11 Co 2c 2.63 .
5 Co 8j 12 Co 2c 2.44 .
5 Co 8j 13 Co 2c 2.65 .
5 Co 8j 14 Co 2c 2.49 .
5 Co 8j 15 Co 2b 2.54 .
5 Co 8j 16 Co 2b 2.54 .
5 Co 8j 17 Fe 2a 2.57 .
5 Co 8j 18 Fe 2a 2.57 .
6 Co 8j 7 Co 8j 4.39 .
6 Co 8j 8 Co 8j 2.45 .
6 Co 8j 9 Co 8j 4.39 .
6 Co 8j 10 Co 8j 2.45 .
6 Co 8j 11 Co 2c 2.44 .
6 Co 8j 12 Co 2c 2.63 .
6 Co 8j 13 Co 2c 2.49 .
6 Co 8j 14 Co 2c 2.65 .
6 Co 8j 15 Co 2b 2.54 .
6 Co 8j 16 Co 2b 2.54 .
6 Co 8j 17 Fe 2a 2.57 .
6 Co 8j 18 Fe 2a 2.57 .
7 Co 8j 8 Co 8j 3.58 .
7 Co 8j 9 Co 8j 3.47 .
7 Co 8j 10 Co 8j 5.07 .
7 Co 8j 11 Co 2c 2.63 .
7 Co 8j 12 Co 2c 2.44 .
7 Co 8j 13 Co 2c 2.65 .
7 Co 8j 14 Co 2c 2.49 .
7 Co 8j 15 Co 2b 2.54 .
7 Co 8j 16 Co 2b 2.54 .
7 Co 8j 17 Fe 2a 2.57 .
7 Co 8j 18 Fe 2a 2.57 .
8 Co 8j 9 Co 8j 5.07 .
8 Co 8j 10 Co 8j 3.47 .
8 Co 8j 11 Co 2c 2.44 .
8 Co 8j 12 Co 2c 2.63 .
8 Co 8j 13 Co 2c 2.49 .
8 Co 8j 14 Co 2c 2.65 .
8 Co 8j 15 Co 2b 2.54 .
8 Co 8j 16 Co 2b 2.54 .
8 Co 8j 17 Fe 2a 2.57 .
8 Co 8j 18 Fe 2a 2.57 .
9 Co 8j 10 Co 8j 3.58 .
9 Co 8j 11 Co 2c 2.63 .
9 Co 8j 12 Co 2c 2.44 .
9 Co 8j 13 Co 2c 2.65 .
9 Co 8j 14 Co 2c 2.49 .
9 Co 8j 15 Co 2b 2.54 .
9 Co 8j 16 Co 2b 2.54 .
9 Co 8j 17 Fe 2a 2.57 .
9 Co 8j 18 Fe 2a 2.57 .
10 Co 8j 11 Co 2c 2.44 .
10 Co 8j 12 Co 2c 2.63 .
10 Co 8j 13 Co 2c 2.49 .
10 Co 8j 14 Co 2c 2.65 .
10 Co 8j 15 Co 2b 2.54 .
10 Co 8j 16 Co 2b 2.54 .
10 Co 8j 17 Fe 2a 2.57 .
10 Co 8j 18 Fe 2a 2.57 .
11 Co 2c 12 Co 2c 3.60 .
11 Co 2c 13 Co 2c 3.50 .
11 Co 2c 14 Co 2c 5.09 .
11 Co 2c 15 Co 2b 2.54 .
11 Co 2c 16 Co 2b 2.54 .
11 Co 2c 17 Fe 2a 4.37 .
11 Co 2c 18 Fe 2a 4.37 .
12 Co 2c 13 Co 2c 5.09 .
12 Co 2c 14 Co 2c 3.50 .
12 Co 2c 15 Co 2b 2.54 .
12 Co 2c 16 Co 2b 2.54 .
12 Co 2c 17 Fe 2a 4.37 .
12 Co 2c 18 Fe 2a 4.37 .
13 Co 2c 14 Co 2c 3.60 .
13 Co 2c 15 Co 2b 4.38 .
13 Co 2c 16 Co 2b 4.38 .
13 Co 2c 17 Fe 2a 2.54 .
13 Co 2c 18 Fe 2a 2.54 .
14 Co 2c 15 Co 2b 4.38 .
14 Co 2c 16 Co 2b 4.38 .
14 Co 2c 17 Fe 2a 2.54 .
14 Co 2c 18 Fe 2a 2.54 .
15 Co 2b 16 Co 2b 3.60 .
15 Co 2b 17 Fe 2a 3.62 .
15 Co 2b 18 Fe 2a 5.10 .
16 Co 2b 17 Fe 2a 5.10 .
16 Co 2b 18 Fe 2a 3.62 .
17 Fe 2a 18 Fe 2a 3.60 .
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, 8) 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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