Material:

Co5N

ID:

MMD-261

Explore database:

Compounds with the same formula: Co5N (30 entries found)
Compounds with the same elements: Co-N (183 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

monoclinic

Space group number

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

Structure data:

Normalized formula

Co5N

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

11.2215

b (Å)

4.3310

c (Å)

4.8340

α (deg.)

90.000

β (deg.)

106.525

γ (deg.)

90.000

Volume (Å3)

225.231

Density (g/cm3)

9.103

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

106.3 meV/atom

Formation energy above hull

106.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co5N

30 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

23.24 μB/cell

Averaged magnetic moment

0.97 μB/atom

Magnetic polarization, Js = μ0Ms

1.20 T (= 954.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.40 MJ/m3 (= 0.56 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.16 MJ/m3 (= -0.23 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.56 MJ/m3 (= -0.79 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.59

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4c 0.649920 0.235750 0.549760 -0.02 . .
2 N 4c 0.350080 0.235750 0.450240 -0.02 . .
3 N 4c 0.149920 0.735750 0.549760 -0.02 . .
4 N 4c 0.850080 0.735750 0.450240 -0.02 . .
5 Co 4c 0.698030 0.062250 0.910240 1.30 . .
6 Co 4c 0.301970 0.062250 0.089760 1.30 . .
7 Co 4c 0.198030 0.562250 0.910240 1.30 . .
8 Co 4c 0.801970 0.562250 0.089760 1.30 . .
9 Co 2a 0.000000 0.389820 0.000000 1.65 . .
10 Co 2a 0.500000 0.889820 0.000000 1.65 . .
11 Co 4c 0.405110 0.404480 0.814810 1.30 . .
12 Co 4c 0.594890 0.404480 0.185190 1.30 . .
13 Co 4c 0.905110 0.904480 0.814810 1.30 . .
14 Co 4c 0.094890 0.904480 0.185190 1.30 . .
15 Co 4c 0.196400 0.397720 0.388010 0.63 . .
16 Co 4c 0.803600 0.397720 0.611990 0.63 . .
17 Co 4c 0.696400 0.897720 0.388010 0.63 . .
18 Co 4c 0.303600 0.897720 0.611990 0.63 . .
19 Co 4c 0.899750 0.075930 0.284450 1.25 . .
20 Co 4c 0.100250 0.075930 0.715550 1.25 . .
21 Co 4c 0.399750 0.575930 0.284450 1.25 . .
22 Co 4c 0.600250 0.575930 0.715550 1.25 . .
23 Co 2b -0.000000 0.550440 0.500000 0.75 . .
24 Co 2b 0.500000 0.050440 0.500000 0.75 . .
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 4c 2 N 4c 3.26 .
1 N 4c 3 N 4c 6.01 .
1 N 4c 4 N 4c 3.25 .
1 N 4c 5 Co 4c 1.83 .
1 N 4c 6 Co 4c 3.98 .
1 N 4c 7 Co 4c 5.32 .
1 N 4c 8 Co 4c 3.03 .
1 N 4c 9 Co 2a 3.97 .
1 N 4c 10 Co 2a 3.10 .
1 N 4c 11 Co 4c 3.42 .
1 N 4c 12 Co 4c 1.84 .
1 N 4c 13 Co 4c 3.13 .
1 N 4c 14 Co 4c 5.26 .
1 N 4c 15 Co 4c 4.97 .
1 N 4c 16 Co 4c 1.81 .
1 N 4c 17 Co 4c 1.81 .
1 N 4c 18 Co 4c 4.24 .
1 N 4c 19 Co 4c 3.47 .
1 N 4c 20 Co 4c 4.94 .
1 N 4c 21 Co 4c 3.11 .
1 N 4c 22 Co 4c 1.84 .
1 N 4c 23 Co 2b 4.23 .
1 N 4c 24 Co 2b 1.82 .
2 N 4c 3 N 4c 3.25 .
2 N 4c 4 N 4c 6.01 .
2 N 4c 5 Co 4c 3.98 .
2 N 4c 6 Co 4c 1.83 .
2 N 4c 7 Co 4c 3.03 .
2 N 4c 8 Co 4c 5.32 .
2 N 4c 9 Co 2a 3.97 .
2 N 4c 10 Co 2a 3.10 .
2 N 4c 11 Co 4c 1.84 .
2 N 4c 12 Co 4c 3.42 .
2 N 4c 13 Co 4c 5.26 .
2 N 4c 14 Co 4c 3.13 .
2 N 4c 15 Co 4c 1.81 .
2 N 4c 16 Co 4c 4.97 .
2 N 4c 17 Co 4c 4.24 .
2 N 4c 18 Co 4c 1.81 .
2 N 4c 19 Co 4c 4.94 .
2 N 4c 20 Co 4c 3.47 .
2 N 4c 21 Co 4c 1.84 .
2 N 4c 22 Co 4c 3.11 .
2 N 4c 23 Co 2b 4.23 .
2 N 4c 24 Co 2b 1.82 .
3 N 4c 4 N 4c 3.26 .
3 N 4c 5 Co 4c 5.32 .
3 N 4c 6 Co 4c 3.03 .
3 N 4c 7 Co 4c 1.83 .
3 N 4c 8 Co 4c 3.98 .
3 N 4c 9 Co 2a 3.10 .
3 N 4c 10 Co 2a 3.97 .
3 N 4c 11 Co 4c 3.13 .
3 N 4c 12 Co 4c 5.26 .
3 N 4c 13 Co 4c 3.42 .
3 N 4c 14 Co 4c 1.84 .
3 N 4c 15 Co 4c 1.81 .
3 N 4c 16 Co 4c 4.24 .
3 N 4c 17 Co 4c 4.97 .
3 N 4c 18 Co 4c 1.81 .
3 N 4c 19 Co 4c 3.11 .
3 N 4c 20 Co 4c 1.84 .
3 N 4c 21 Co 4c 3.47 .
3 N 4c 22 Co 4c 4.94 .
3 N 4c 23 Co 2b 1.82 .
3 N 4c 24 Co 2b 4.23 .
4 N 4c 5 Co 4c 3.03 .
4 N 4c 6 Co 4c 5.32 .
4 N 4c 7 Co 4c 3.98 .
4 N 4c 8 Co 4c 1.83 .
4 N 4c 9 Co 2a 3.10 .
4 N 4c 10 Co 2a 3.97 .
4 N 4c 11 Co 4c 5.26 .
4 N 4c 12 Co 4c 3.13 .
4 N 4c 13 Co 4c 1.84 .
4 N 4c 14 Co 4c 3.42 .
4 N 4c 15 Co 4c 4.24 .
4 N 4c 16 Co 4c 1.81 .
4 N 4c 17 Co 4c 1.81 .
4 N 4c 18 Co 4c 4.97 .
4 N 4c 19 Co 4c 1.84 .
4 N 4c 20 Co 4c 3.11 .
4 N 4c 21 Co 4c 4.94 .
4 N 4c 22 Co 4c 3.47 .
4 N 4c 23 Co 2b 1.82 .
4 N 4c 24 Co 2b 4.23 .
5 Co 4c 6 Co 4c 4.76 .
5 Co 4c 7 Co 4c 6.01 .
5 Co 4c 8 Co 4c 2.50 .
5 Co 4c 9 Co 2a 3.58 .
5 Co 4c 10 Co 2a 2.50 .
5 Co 4c 11 Co 4c 3.51 .
5 Co 4c 12 Co 4c 2.49 .
5 Co 4c 13 Co 4c 2.59 .
5 Co 4c 14 Co 4c 4.32 .
5 Co 4c 15 Co 4c 5.60 .
5 Co 4c 16 Co 4c 2.56 .
5 Co 4c 17 Co 4c 2.42 .
5 Co 4c 18 Co 4c 4.31 .
5 Co 4c 19 Co 4c 2.46 .
5 Co 4c 20 Co 4c 4.87 .
5 Co 4c 21 Co 4c 4.36 .
5 Co 4c 22 Co 4c 2.44 .
5 Co 4c 23 Co 2b 4.31 .
5 Co 4c 24 Co 2b 2.52 .
6 Co 4c 7 Co 4c 2.50 .
6 Co 4c 8 Co 4c 6.01 .
6 Co 4c 9 Co 2a 3.58 .
6 Co 4c 10 Co 2a 2.50 .
6 Co 4c 11 Co 4c 2.49 .
6 Co 4c 12 Co 4c 3.51 .
6 Co 4c 13 Co 4c 4.32 .
6 Co 4c 14 Co 4c 2.59 .
6 Co 4c 15 Co 4c 2.56 .
6 Co 4c 16 Co 4c 5.60 .
6 Co 4c 17 Co 4c 4.31 .
6 Co 4c 18 Co 4c 2.42 .
6 Co 4c 19 Co 4c 4.87 .
6 Co 4c 20 Co 4c 2.46 .
6 Co 4c 21 Co 4c 2.44 .
6 Co 4c 22 Co 4c 4.36 .
6 Co 4c 23 Co 2b 4.31 .
6 Co 4c 24 Co 2b 2.52 .
7 Co 4c 8 Co 4c 4.76 .
7 Co 4c 9 Co 2a 2.50 .
7 Co 4c 10 Co 2a 3.58 .
7 Co 4c 11 Co 4c 2.59 .
7 Co 4c 12 Co 4c 4.32 .
7 Co 4c 13 Co 4c 3.51 .
7 Co 4c 14 Co 4c 2.49 .
7 Co 4c 15 Co 4c 2.42 .
7 Co 4c 16 Co 4c 4.31 .
7 Co 4c 17 Co 4c 5.60 .
7 Co 4c 18 Co 4c 2.56 .
7 Co 4c 19 Co 4c 4.36 .
7 Co 4c 20 Co 4c 2.44 .
7 Co 4c 21 Co 4c 2.46 .
7 Co 4c 22 Co 4c 4.87 .
7 Co 4c 23 Co 2b 2.52 .
7 Co 4c 24 Co 2b 4.31 .
8 Co 4c 9 Co 2a 2.50 .
8 Co 4c 10 Co 2a 3.58 .
8 Co 4c 11 Co 4c 4.32 .
8 Co 4c 12 Co 4c 2.59 .
8 Co 4c 13 Co 4c 2.49 .
8 Co 4c 14 Co 4c 3.51 .
8 Co 4c 15 Co 4c 4.31 .
8 Co 4c 16 Co 4c 2.42 .
8 Co 4c 17 Co 4c 2.56 .
8 Co 4c 18 Co 4c 5.60 .
8 Co 4c 19 Co 4c 2.44 .
8 Co 4c 20 Co 4c 4.36 .
8 Co 4c 21 Co 4c 4.87 .
8 Co 4c 22 Co 4c 2.46 .
8 Co 4c 23 Co 2b 2.52 .
8 Co 4c 24 Co 2b 4.31 .
9 Co 2a 10 Co 2a 6.01 .
9 Co 2a 11 Co 4c 4.88 .
9 Co 2a 12 Co 4c 4.88 .
9 Co 2a 13 Co 4c 2.41 .
9 Co 2a 14 Co 4c 2.41 .
9 Co 2a 15 Co 4c 2.45 .
9 Co 2a 16 Co 4c 2.45 .
9 Co 2a 17 Co 4c 4.38 .
9 Co 2a 18 Co 4c 4.38 .
9 Co 2a 19 Co 4c 2.43 .
9 Co 2a 20 Co 4c 2.43 .
9 Co 2a 21 Co 4c 4.38 .
9 Co 2a 22 Co 4c 4.38 .
9 Co 2a 23 Co 2b 2.52 .
9 Co 2a 24 Co 2b 5.64 .
10 Co 2a 11 Co 4c 2.41 .
10 Co 2a 12 Co 4c 2.41 .
10 Co 2a 13 Co 4c 4.88 .
10 Co 2a 14 Co 4c 4.88 .
10 Co 2a 15 Co 4c 4.38 .
10 Co 2a 16 Co 4c 4.38 .
10 Co 2a 17 Co 4c 2.45 .
10 Co 2a 18 Co 4c 2.45 .
10 Co 2a 19 Co 4c 4.38 .
10 Co 2a 20 Co 4c 4.38 .
10 Co 2a 21 Co 4c 2.43 .
10 Co 2a 22 Co 4c 2.43 .
10 Co 2a 23 Co 2b 5.64 .
10 Co 2a 24 Co 2b 2.52 .
11 Co 4c 12 Co 4c 2.36 .
11 Co 4c 13 Co 4c 6.01 .
11 Co 4c 14 Co 4c 4.48 .
11 Co 4c 15 Co 4c 2.64 .
11 Co 4c 16 Co 4c 4.84 .
11 Co 4c 17 Co 4c 4.22 .
11 Co 4c 18 Co 4c 2.49 .
11 Co 4c 19 Co 4c 5.55 .
11 Co 4c 20 Co 4c 3.61 .
11 Co 4c 21 Co 4c 2.41 .
11 Co 4c 22 Co 4c 2.48 .
11 Co 4c 23 Co 2b 4.41 .
11 Co 4c 24 Co 2b 2.59 .
12 Co 4c 13 Co 4c 4.48 .
12 Co 4c 14 Co 4c 6.01 .
12 Co 4c 15 Co 4c 4.84 .
12 Co 4c 16 Co 4c 2.64 .
12 Co 4c 17 Co 4c 2.49 .
12 Co 4c 18 Co 4c 4.22 .
12 Co 4c 19 Co 4c 3.61 .
12 Co 4c 20 Co 4c 5.55 .
12 Co 4c 21 Co 4c 2.48 .
12 Co 4c 22 Co 4c 2.41 .
12 Co 4c 23 Co 2b 4.41 .
12 Co 4c 24 Co 2b 2.59 .
13 Co 4c 14 Co 4c 2.36 .
13 Co 4c 15 Co 4c 4.22 .
13 Co 4c 16 Co 4c 2.49 .
13 Co 4c 17 Co 4c 2.64 .
13 Co 4c 18 Co 4c 4.84 .
13 Co 4c 19 Co 4c 2.41 .
13 Co 4c 20 Co 4c 2.48 .
13 Co 4c 21 Co 4c 5.55 .
13 Co 4c 22 Co 4c 3.61 .
13 Co 4c 23 Co 2b 2.59 .
13 Co 4c 24 Co 2b 4.41 .
14 Co 4c 15 Co 4c 2.49 .
14 Co 4c 16 Co 4c 4.22 .
14 Co 4c 17 Co 4c 4.84 .
14 Co 4c 18 Co 4c 2.64 .
14 Co 4c 19 Co 4c 2.48 .
14 Co 4c 20 Co 4c 2.41 .
14 Co 4c 21 Co 4c 3.61 .
14 Co 4c 22 Co 4c 5.55 .
14 Co 4c 23 Co 2b 2.59 .
14 Co 4c 24 Co 2b 4.41 .
15 Co 4c 16 Co 4c 4.83 .
15 Co 4c 17 Co 4c 6.01 .
15 Co 4c 18 Co 4c 2.56 .
15 Co 4c 19 Co 4c 3.51 .
15 Co 4c 20 Co 4c 2.57 .
15 Co 4c 21 Co 4c 2.59 .
15 Co 4c 22 Co 4c 4.42 .
15 Co 4c 23 Co 2b 2.50 .
15 Co 4c 24 Co 2b 3.62 .
16 Co 4c 17 Co 4c 2.56 .
16 Co 4c 18 Co 4c 6.01 .
16 Co 4c 19 Co 4c 2.57 .
16 Co 4c 20 Co 4c 3.51 .
16 Co 4c 21 Co 4c 4.42 .
16 Co 4c 22 Co 4c 2.59 .
16 Co 4c 23 Co 2b 2.50 .
16 Co 4c 24 Co 2b 3.62 .
17 Co 4c 18 Co 4c 4.83 .
17 Co 4c 19 Co 4c 2.59 .
17 Co 4c 20 Co 4c 4.42 .
17 Co 4c 21 Co 4c 3.51 .
17 Co 4c 22 Co 4c 2.57 .
17 Co 4c 23 Co 2b 3.62 .
17 Co 4c 24 Co 2b 2.50 .
18 Co 4c 19 Co 4c 4.42 .
18 Co 4c 20 Co 4c 2.59 .
18 Co 4c 21 Co 4c 2.57 .
18 Co 4c 22 Co 4c 3.51 .
18 Co 4c 23 Co 2b 3.62 .
18 Co 4c 24 Co 2b 2.50 .
19 Co 4c 20 Co 4c 2.60 .
19 Co 4c 21 Co 4c 6.01 .
19 Co 4c 22 Co 4c 4.28 .
19 Co 4c 23 Co 2b 2.43 .
19 Co 4c 24 Co 2b 4.89 .
20 Co 4c 21 Co 4c 4.28 .
20 Co 4c 22 Co 4c 6.01 .
20 Co 4c 23 Co 2b 2.43 .
20 Co 4c 24 Co 2b 4.89 .
21 Co 4c 22 Co 4c 2.60 .
21 Co 4c 23 Co 2b 4.89 .
21 Co 4c 24 Co 2b 2.43 .
22 Co 4c 23 Co 2b 4.89 .
22 Co 4c 24 Co 2b 2.43 .
23 Co 2b 24 Co 2b 6.01 .
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) = (4, 12, 12) 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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