Material:

Fe7CoN2

ID:

MMD-420

Explore database:

Compounds with the same formula: Fe7CoN2 (8 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

Fe7CoN2

The number of formula units per unit cell

2

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)

3.7820

b (Å)

3.7820

c (Å)

14.9294

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

213.544

Density (g/cm3)

7.432

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-31.5 meV/atom

Formation energy above hull

42.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe7CoN2

8 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

36.60 μB/cell

Averaged magnetic moment

1.83 μB/atom

Magnetic polarization, Js = μ0Ms

2.00 T (= 1591.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.88 MJ/m3 (= 1.17 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.53

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 0.02 . .
2 N 2a 0.500000 0.500000 0.500000 0.02 . .
3 N 2a 0.000000 0.000000 0.253930 0.04 . .
4 N 2a 0.500000 0.500000 0.753930 0.04 . .
5 Co 2a 0.000000 0.000000 0.381610 1.60 . .
6 Co 2a 0.500000 0.500000 0.881610 1.60 . .
7 Fe 4b 0.000000 0.500000 0.255350 2.01 . .
8 Fe 4b 0.500000 0.000000 0.255350 2.01 . .
9 Fe 4b 0.500000 0.000000 0.755350 2.01 . .
10 Fe 4b 0.000000 0.500000 0.755350 2.01 . .
11 Fe 2a 0.000000 0.000000 0.126470 2.11 . .
12 Fe 2a 0.500000 0.500000 0.626470 2.11 . .
13 Fe 2a 0.000000 0.000000 0.627470 2.71 . .
14 Fe 2a 0.500000 0.500000 0.127470 2.71 . .
15 Fe 2a 0.000000 0.000000 0.869740 2.45 . .
16 Fe 2a 0.500000 0.500000 0.369740 2.45 . .
17 Fe 4b 0.000000 0.500000 0.498140 2.09 . .
18 Fe 4b 0.500000 0.000000 0.498140 2.09 . .
19 Fe 4b 0.500000 0.000000 0.998140 2.09 . .
20 Fe 4b 0.000000 0.500000 0.998140 2.09 . .
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 7.93 .
1 N 2a 3 N 2a 3.79 .
1 N 2a 4 N 2a 4.54 .
1 N 2a 5 Co 2a 5.70 .
1 N 2a 6 Co 2a 3.21 .
1 N 2a 7 Fe 4b 4.26 .
1 N 2a 8 Fe 4b 4.26 .
1 N 2a 9 Fe 4b 4.11 .
1 N 2a 10 Fe 4b 4.11 .
1 N 2a 11 Fe 2a 1.89 .
1 N 2a 12 Fe 2a 6.18 .
1 N 2a 13 Fe 2a 5.56 .
1 N 2a 14 Fe 2a 3.28 .
1 N 2a 15 Fe 2a 1.94 .
1 N 2a 16 Fe 2a 6.13 .
1 N 2a 17 Fe 4b 7.67 .
1 N 2a 18 Fe 4b 7.67 .
1 N 2a 19 Fe 4b 1.89 .
1 N 2a 20 Fe 4b 1.89 .
2 N 2a 3 N 2a 4.54 .
2 N 2a 4 N 2a 3.79 .
2 N 2a 5 Co 2a 3.21 .
2 N 2a 6 Co 2a 5.70 .
2 N 2a 7 Fe 4b 4.11 .
2 N 2a 8 Fe 4b 4.11 .
2 N 2a 9 Fe 4b 4.26 .
2 N 2a 10 Fe 4b 4.26 .
2 N 2a 11 Fe 2a 6.18 .
2 N 2a 12 Fe 2a 1.89 .
2 N 2a 13 Fe 2a 3.28 .
2 N 2a 14 Fe 2a 5.56 .
2 N 2a 15 Fe 2a 6.13 .
2 N 2a 16 Fe 2a 1.94 .
2 N 2a 17 Fe 4b 1.89 .
2 N 2a 18 Fe 4b 1.89 .
2 N 2a 19 Fe 4b 7.67 .
2 N 2a 20 Fe 4b 7.67 .
3 N 2a 4 N 2a 7.93 .
3 N 2a 5 Co 2a 1.91 .
3 N 2a 6 Co 2a 6.17 .
3 N 2a 7 Fe 4b 1.89 .
3 N 2a 8 Fe 4b 1.89 .
3 N 2a 9 Fe 4b 7.68 .
3 N 2a 10 Fe 4b 7.68 .
3 N 2a 11 Fe 2a 1.90 .
3 N 2a 12 Fe 2a 6.17 .
3 N 2a 13 Fe 2a 5.58 .
3 N 2a 14 Fe 2a 3.27 .
3 N 2a 15 Fe 2a 5.74 .
3 N 2a 16 Fe 2a 3.18 .
3 N 2a 17 Fe 4b 4.11 .
3 N 2a 18 Fe 4b 4.11 .
3 N 2a 19 Fe 4b 4.26 .
3 N 2a 20 Fe 4b 4.26 .
4 N 2a 5 Co 2a 6.17 .
4 N 2a 6 Co 2a 1.91 .
4 N 2a 7 Fe 4b 7.68 .
4 N 2a 8 Fe 4b 7.68 .
4 N 2a 9 Fe 4b 1.89 .
4 N 2a 10 Fe 4b 1.89 .
4 N 2a 11 Fe 2a 6.17 .
4 N 2a 12 Fe 2a 1.90 .
4 N 2a 13 Fe 2a 3.27 .
4 N 2a 14 Fe 2a 5.58 .
4 N 2a 15 Fe 2a 3.18 .
4 N 2a 16 Fe 2a 5.74 .
4 N 2a 17 Fe 4b 4.26 .
4 N 2a 18 Fe 4b 4.26 .
4 N 2a 19 Fe 4b 4.11 .
4 N 2a 20 Fe 4b 4.11 .
5 Co 2a 6 Co 2a 7.93 .
5 Co 2a 7 Fe 4b 2.67 .
5 Co 2a 8 Fe 4b 2.67 .
5 Co 2a 9 Fe 4b 5.89 .
5 Co 2a 10 Fe 4b 5.89 .
5 Co 2a 11 Fe 2a 3.81 .
5 Co 2a 12 Fe 2a 4.53 .
5 Co 2a 13 Fe 2a 3.67 .
5 Co 2a 14 Fe 2a 4.64 .
5 Co 2a 15 Fe 2a 7.29 .
5 Co 2a 16 Fe 2a 2.68 .
5 Co 2a 17 Fe 4b 2.57 .
5 Co 2a 18 Fe 4b 2.57 .
5 Co 2a 19 Fe 4b 6.03 .
5 Co 2a 20 Fe 4b 6.03 .
6 Co 2a 7 Fe 4b 5.89 .
6 Co 2a 8 Fe 4b 5.89 .
6 Co 2a 9 Fe 4b 2.67 .
6 Co 2a 10 Fe 4b 2.67 .
6 Co 2a 11 Fe 2a 4.53 .
6 Co 2a 12 Fe 2a 3.81 .
6 Co 2a 13 Fe 2a 4.64 .
6 Co 2a 14 Fe 2a 3.67 .
6 Co 2a 15 Fe 2a 2.68 .
6 Co 2a 16 Fe 2a 7.29 .
6 Co 2a 17 Fe 4b 6.03 .
6 Co 2a 18 Fe 4b 6.03 .
6 Co 2a 19 Fe 4b 2.57 .
6 Co 2a 20 Fe 4b 2.57 .
7 Fe 4b 8 Fe 4b 2.67 .
7 Fe 4b 9 Fe 4b 7.93 .
7 Fe 4b 10 Fe 4b 7.46 .
7 Fe 4b 11 Fe 2a 2.70 .
7 Fe 4b 12 Fe 2a 5.85 .
7 Fe 4b 13 Fe 2a 5.87 .
7 Fe 4b 14 Fe 2a 2.69 .
7 Fe 4b 15 Fe 2a 6.06 .
7 Fe 4b 16 Fe 2a 2.55 .
7 Fe 4b 17 Fe 4b 3.62 .
7 Fe 4b 18 Fe 4b 4.50 .
7 Fe 4b 19 Fe 4b 4.68 .
7 Fe 4b 20 Fe 4b 3.84 .
8 Fe 4b 9 Fe 4b 7.46 .
8 Fe 4b 10 Fe 4b 7.93 .
8 Fe 4b 11 Fe 2a 2.70 .
8 Fe 4b 12 Fe 2a 5.85 .
8 Fe 4b 13 Fe 2a 5.87 .
8 Fe 4b 14 Fe 2a 2.69 .
8 Fe 4b 15 Fe 2a 6.06 .
8 Fe 4b 16 Fe 2a 2.55 .
8 Fe 4b 17 Fe 4b 4.50 .
8 Fe 4b 18 Fe 4b 3.62 .
8 Fe 4b 19 Fe 4b 3.84 .
8 Fe 4b 20 Fe 4b 4.68 .
9 Fe 4b 10 Fe 4b 2.67 .
9 Fe 4b 11 Fe 2a 5.85 .
9 Fe 4b 12 Fe 2a 2.70 .
9 Fe 4b 13 Fe 2a 2.69 .
9 Fe 4b 14 Fe 2a 5.87 .
9 Fe 4b 15 Fe 2a 2.55 .
9 Fe 4b 16 Fe 2a 6.06 .
9 Fe 4b 17 Fe 4b 4.68 .
9 Fe 4b 18 Fe 4b 3.84 .
9 Fe 4b 19 Fe 4b 3.62 .
9 Fe 4b 20 Fe 4b 4.50 .
10 Fe 4b 11 Fe 2a 5.85 .
10 Fe 4b 12 Fe 2a 2.70 .
10 Fe 4b 13 Fe 2a 2.69 .
10 Fe 4b 14 Fe 2a 5.87 .
10 Fe 4b 15 Fe 2a 2.55 .
10 Fe 4b 16 Fe 2a 6.06 .
10 Fe 4b 17 Fe 4b 3.84 .
10 Fe 4b 18 Fe 4b 4.68 .
10 Fe 4b 19 Fe 4b 4.50 .
10 Fe 4b 20 Fe 4b 3.62 .
11 Fe 2a 12 Fe 2a 7.93 .
11 Fe 2a 13 Fe 2a 7.45 .
11 Fe 2a 14 Fe 2a 2.67 .
11 Fe 2a 15 Fe 2a 3.83 .
11 Fe 2a 16 Fe 2a 4.51 .
11 Fe 2a 17 Fe 4b 5.86 .
11 Fe 2a 18 Fe 4b 5.86 .
11 Fe 2a 19 Fe 4b 2.69 .
11 Fe 2a 20 Fe 4b 2.69 .
12 Fe 2a 13 Fe 2a 2.67 .
12 Fe 2a 14 Fe 2a 7.45 .
12 Fe 2a 15 Fe 2a 4.51 .
12 Fe 2a 16 Fe 2a 3.83 .
12 Fe 2a 17 Fe 4b 2.69 .
12 Fe 2a 18 Fe 4b 2.69 .
12 Fe 2a 19 Fe 4b 5.86 .
12 Fe 2a 20 Fe 4b 5.86 .
13 Fe 2a 14 Fe 2a 7.93 .
13 Fe 2a 15 Fe 2a 3.62 .
13 Fe 2a 16 Fe 2a 4.69 .
13 Fe 2a 17 Fe 4b 2.70 .
13 Fe 2a 18 Fe 4b 2.70 .
13 Fe 2a 19 Fe 4b 5.85 .
13 Fe 2a 20 Fe 4b 5.85 .
14 Fe 2a 15 Fe 2a 4.69 .
14 Fe 2a 16 Fe 2a 3.62 .
14 Fe 2a 17 Fe 4b 5.85 .
14 Fe 2a 18 Fe 4b 5.85 .
14 Fe 2a 19 Fe 4b 2.70 .
14 Fe 2a 20 Fe 4b 2.70 .
15 Fe 2a 16 Fe 2a 7.93 .
15 Fe 2a 17 Fe 4b 5.86 .
15 Fe 2a 18 Fe 4b 5.86 .
15 Fe 2a 19 Fe 4b 2.69 .
15 Fe 2a 20 Fe 4b 2.69 .
16 Fe 2a 17 Fe 4b 2.69 .
16 Fe 2a 18 Fe 4b 2.69 .
16 Fe 2a 19 Fe 4b 5.86 .
16 Fe 2a 20 Fe 4b 5.86 .
17 Fe 4b 18 Fe 4b 2.67 .
17 Fe 4b 19 Fe 4b 7.93 .
17 Fe 4b 20 Fe 4b 7.46 .
18 Fe 4b 19 Fe 4b 7.46 .
18 Fe 4b 20 Fe 4b 7.93 .
19 Fe 4b 20 Fe 4b 2.67 .
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

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