Material:

Fe5CoN4

ID:

MMD-2722

Explore database:

Compounds with the same formula: Fe5CoN4 (1 entry 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

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

Fe5CoN4

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

5

Structure search

MP

Lattice parameters:

a (Å)

5.6758

b (Å)

6.8503

c (Å)

4.6796

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

181.949

Density (g/cm3)

7.195

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

99.2 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe5CoN4

1 entry 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

1.22 μB/cell

Averaged magnetic moment

0.06 μB/atom

Magnetic polarization, Js = μ0Ms

0.08 T (= 63.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8g 0.751407 0.246017 0.306134 0.15 . .
2 Fe 8g 0.751407 0.246017 0.693866 0.15 . .
3 Fe 8g 0.751407 0.753983 0.306134 0.15 . .
4 Fe 8g 0.751407 0.753983 0.693866 0.15 . .
5 Fe 8g 0.248593 0.253983 0.193866 0.15 . .
6 Fe 8g 0.248593 0.253983 0.806134 0.15 . .
7 Fe 8g 0.248593 0.746017 0.193866 0.15 . .
8 Fe 8g 0.248593 0.746017 0.806134 0.15 . .
9 Fe 2a 0.294034 0.500000 0.500000 -0.08 . .
10 Fe 2a 0.705966 0.000000 0.000000 -0.08 . .
11 Co 2b 0.293264 0.000000 0.500000 0.07 . .
12 Co 2b 0.706736 0.500000 0.000000 0.07 . .
13 N 4e 0.024735 0.745719 0.500000 -0.01 . .
14 N 4e 0.024735 0.254281 0.500000 -0.01 . .
15 N 4e 0.975265 0.754281 0.000000 -0.01 . .
16 N 4e 0.975265 0.245719 0.000000 -0.01 . .
17 N 4f 0.503786 0.500000 0.259243 -0.01 . .
18 N 4f 0.503786 0.500000 0.740757 -0.01 . .
19 N 4f 0.496214 0.000000 0.240757 -0.01 . .
20 N 4f 0.496214 0.000000 0.759243 -0.01 . .
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 Fe 8g 2 Fe 8g 1.81 .
1 Fe 8g 3 Fe 8g 3.37 .
1 Fe 8g 4 Fe 8g 3.83 .
1 Fe 8g 5 Fe 8g 2.87 .
1 Fe 8g 6 Fe 8g 3.67 .
1 Fe 8g 7 Fe 8g 4.47 .
1 Fe 8g 8 Fe 8g 5.02 .
1 Fe 8g 9 Fe 2a 3.25 .
1 Fe 8g 10 Fe 2a 2.23 .
1 Fe 8g 11 Co 2b 3.23 .
1 Fe 8g 12 Co 2b 2.27 .
1 Fe 8g 13 N 4e 3.87 .
1 Fe 8g 14 N 4e 1.80 .
1 Fe 8g 15 N 4e 3.87 .
1 Fe 8g 16 N 4e 1.91 .
1 Fe 8g 17 N 4f 2.25 .
1 Fe 8g 18 N 4f 3.02 .
1 Fe 8g 19 N 4f 2.24 .
1 Fe 8g 20 N 4f 3.07 .
2 Fe 8g 3 Fe 8g 3.83 .
2 Fe 8g 4 Fe 8g 3.37 .
2 Fe 8g 5 Fe 8g 3.67 .
2 Fe 8g 6 Fe 8g 2.87 .
2 Fe 8g 7 Fe 8g 5.02 .
2 Fe 8g 8 Fe 8g 4.47 .
2 Fe 8g 9 Fe 2a 3.25 .
2 Fe 8g 10 Fe 2a 2.23 .
2 Fe 8g 11 Co 2b 3.23 .
2 Fe 8g 12 Co 2b 2.27 .
2 Fe 8g 13 N 4e 3.87 .
2 Fe 8g 14 N 4e 1.80 .
2 Fe 8g 15 N 4e 3.87 .
2 Fe 8g 16 N 4e 1.91 .
2 Fe 8g 17 N 4f 3.02 .
2 Fe 8g 18 N 4f 2.25 .
2 Fe 8g 19 N 4f 3.07 .
2 Fe 8g 20 N 4f 2.24 .
3 Fe 8g 4 Fe 8g 1.81 .
3 Fe 8g 5 Fe 8g 4.47 .
3 Fe 8g 6 Fe 8g 5.02 .
3 Fe 8g 7 Fe 8g 2.87 .
3 Fe 8g 8 Fe 8g 3.67 .
3 Fe 8g 9 Fe 2a 3.25 .
3 Fe 8g 10 Fe 2a 2.23 .
3 Fe 8g 11 Co 2b 3.23 .
3 Fe 8g 12 Co 2b 2.27 .
3 Fe 8g 13 N 4e 1.80 .
3 Fe 8g 14 N 4e 3.87 .
3 Fe 8g 15 N 4e 1.91 .
3 Fe 8g 16 N 4e 3.87 .
3 Fe 8g 17 N 4f 2.25 .
3 Fe 8g 18 N 4f 3.02 .
3 Fe 8g 19 N 4f 2.24 .
3 Fe 8g 20 N 4f 3.07 .
4 Fe 8g 5 Fe 8g 5.02 .
4 Fe 8g 6 Fe 8g 4.47 .
4 Fe 8g 7 Fe 8g 3.67 .
4 Fe 8g 8 Fe 8g 2.87 .
4 Fe 8g 9 Fe 2a 3.25 .
4 Fe 8g 10 Fe 2a 2.23 .
4 Fe 8g 11 Co 2b 3.23 .
4 Fe 8g 12 Co 2b 2.27 .
4 Fe 8g 13 N 4e 1.80 .
4 Fe 8g 14 N 4e 3.87 .
4 Fe 8g 15 N 4e 1.91 .
4 Fe 8g 16 N 4e 3.87 .
4 Fe 8g 17 N 4f 3.02 .
4 Fe 8g 18 N 4f 2.25 .
4 Fe 8g 19 N 4f 3.07 .
4 Fe 8g 20 N 4f 2.24 .
5 Fe 8g 6 Fe 8g 1.81 .
5 Fe 8g 7 Fe 8g 3.37 .
5 Fe 8g 8 Fe 8g 3.83 .
5 Fe 8g 9 Fe 2a 2.23 .
5 Fe 8g 10 Fe 2a 3.25 .
5 Fe 8g 11 Co 2b 2.27 .
5 Fe 8g 12 Co 2b 3.23 .
5 Fe 8g 13 N 4e 3.87 .
5 Fe 8g 14 N 4e 1.91 .
5 Fe 8g 15 N 4e 3.87 .
5 Fe 8g 16 N 4e 1.80 .
5 Fe 8g 17 N 4f 2.24 .
5 Fe 8g 18 N 4f 3.07 .
5 Fe 8g 19 N 4f 2.25 .
5 Fe 8g 20 N 4f 3.02 .
6 Fe 8g 7 Fe 8g 3.83 .
6 Fe 8g 8 Fe 8g 3.37 .
6 Fe 8g 9 Fe 2a 2.23 .
6 Fe 8g 10 Fe 2a 3.25 .
6 Fe 8g 11 Co 2b 2.27 .
6 Fe 8g 12 Co 2b 3.23 .
6 Fe 8g 13 N 4e 3.87 .
6 Fe 8g 14 N 4e 1.91 .
6 Fe 8g 15 N 4e 3.87 .
6 Fe 8g 16 N 4e 1.80 .
6 Fe 8g 17 N 4f 3.07 .
6 Fe 8g 18 N 4f 2.24 .
6 Fe 8g 19 N 4f 3.02 .
6 Fe 8g 20 N 4f 2.25 .
7 Fe 8g 8 Fe 8g 1.81 .
7 Fe 8g 9 Fe 2a 2.23 .
7 Fe 8g 10 Fe 2a 3.25 .
7 Fe 8g 11 Co 2b 2.27 .
7 Fe 8g 12 Co 2b 3.23 .
7 Fe 8g 13 N 4e 1.91 .
7 Fe 8g 14 N 4e 3.87 .
7 Fe 8g 15 N 4e 1.80 .
7 Fe 8g 16 N 4e 3.87 .
7 Fe 8g 17 N 4f 2.24 .
7 Fe 8g 18 N 4f 3.07 .
7 Fe 8g 19 N 4f 2.25 .
7 Fe 8g 20 N 4f 3.02 .
8 Fe 8g 9 Fe 2a 2.23 .
8 Fe 8g 10 Fe 2a 3.25 .
8 Fe 8g 11 Co 2b 2.27 .
8 Fe 8g 12 Co 2b 3.23 .
8 Fe 8g 13 N 4e 1.91 .
8 Fe 8g 14 N 4e 3.87 .
8 Fe 8g 15 N 4e 1.80 .
8 Fe 8g 16 N 4e 3.87 .
8 Fe 8g 17 N 4f 3.07 .
8 Fe 8g 18 N 4f 2.24 .
8 Fe 8g 19 N 4f 3.02 .
8 Fe 8g 20 N 4f 2.25 .
9 Fe 2a 10 Fe 2a 4.76 .
9 Fe 2a 11 Co 2b 3.43 .
9 Fe 2a 12 Co 2b 3.31 .
9 Fe 2a 13 N 4e 2.27 .
9 Fe 2a 14 N 4e 2.27 .
9 Fe 2a 15 N 4e 3.43 .
9 Fe 2a 16 N 4e 3.43 .
9 Fe 2a 17 N 4f 1.64 .
9 Fe 2a 18 N 4f 1.64 .
9 Fe 2a 19 N 4f 3.81 .
9 Fe 2a 20 N 4f 3.81 .
10 Fe 2a 11 Co 2b 3.31 .
10 Fe 2a 12 Co 2b 3.43 .
10 Fe 2a 13 N 4e 3.43 .
10 Fe 2a 14 N 4e 3.43 .
10 Fe 2a 15 N 4e 2.27 .
10 Fe 2a 16 N 4e 2.27 .
10 Fe 2a 17 N 4f 3.81 .
10 Fe 2a 18 N 4f 3.81 .
10 Fe 2a 19 N 4f 1.64 .
10 Fe 2a 20 N 4f 1.64 .
11 Co 2b 12 Co 2b 4.77 .
11 Co 2b 13 N 4e 2.31 .
11 Co 2b 14 N 4e 2.31 .
11 Co 2b 15 N 4e 3.40 .
11 Co 2b 16 N 4e 3.40 .
11 Co 2b 17 N 4f 3.80 .
11 Co 2b 18 N 4f 3.80 .
11 Co 2b 19 N 4f 1.67 .
11 Co 2b 20 N 4f 1.67 .
12 Co 2b 13 N 4e 3.40 .
12 Co 2b 14 N 4e 3.40 .
12 Co 2b 15 N 4e 2.31 .
12 Co 2b 16 N 4e 2.31 .
12 Co 2b 17 N 4f 1.67 .
12 Co 2b 18 N 4f 1.67 .
12 Co 2b 19 N 4f 3.80 .
12 Co 2b 20 N 4f 3.80 .
13 N 4e 14 N 4e 3.37 .
13 N 4e 15 N 4e 2.36 .
13 N 4e 16 N 4e 4.16 .
13 N 4e 17 N 4f 3.39 .
13 N 4e 18 N 4f 3.39 .
13 N 4e 19 N 4f 3.42 .
13 N 4e 20 N 4f 3.42 .
14 N 4e 15 N 4e 4.16 .
14 N 4e 16 N 4e 2.36 .
14 N 4e 17 N 4f 3.39 .
14 N 4e 18 N 4f 3.39 .
14 N 4e 19 N 4f 3.42 .
14 N 4e 20 N 4f 3.42 .
15 N 4e 16 N 4e 3.37 .
15 N 4e 17 N 4f 3.42 .
15 N 4e 18 N 4f 3.42 .
15 N 4e 19 N 4f 3.39 .
15 N 4e 20 N 4f 3.39 .
16 N 4e 17 N 4f 3.42 .
16 N 4e 18 N 4f 3.42 .
16 N 4e 19 N 4f 3.39 .
16 N 4e 20 N 4f 3.39 .
17 N 4f 18 N 4f 2.25 .
17 N 4f 19 N 4f 3.43 .
17 N 4f 20 N 4f 4.15 .
18 N 4f 19 N 4f 4.15 .
18 N 4f 20 N 4f 3.43 .
19 N 4f 20 N 4f 2.25 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) 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

Materials Project: mp-1247267
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