Material:

Co5N

ID:

MMD-260

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)

11.4710

b (Å)

4.4730

c (Å)

4.9540

α (deg.)

90.000

β (deg.)

105.914

γ (deg.)

90.000

Volume (Å3)

244.446

Density (g/cm3)

8.387

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

69.7 meV/atom

Formation energy above hull

69.7 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

26.04 μB/cell

Averaged magnetic moment

1.08 μB/atom

Magnetic polarization, Js = μ0Ms

1.24 T (= 986.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.50 MJ/m3 (= 0.76 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.05 MJ/m3 (= -0.08 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.55 MJ/m3 (= -0.84 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.64

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4c 0.650850 0.232760 0.551250 -0.02 . .
2 N 4c 0.349150 0.232760 0.448750 -0.02 . .
3 N 4c 0.150850 0.732760 0.551250 -0.02 . .
4 N 4c 0.849150 0.732760 0.448750 -0.02 . .
5 Co 4c 0.697310 0.062200 0.910040 1.41 . .
6 Co 4c 0.302690 0.062200 0.089960 1.41 . .
7 Co 4c 0.197310 0.562200 0.910040 1.41 . .
8 Co 4c 0.802690 0.562200 0.089960 1.41 . .
9 Co 2a 0.000000 0.389030 0.000000 1.75 . .
10 Co 2a 0.500000 0.889030 0.000000 1.75 . .
11 Co 4c 0.405630 0.405670 0.812450 1.48 . .
12 Co 4c 0.594370 0.405670 0.187550 1.48 . .
13 Co 4c 0.905630 0.905670 0.812450 1.48 . .
14 Co 4c 0.094370 0.905670 0.187550 1.48 . .
15 Co 4c 0.196850 0.398850 0.388910 0.76 . .
16 Co 4c 0.803150 0.398850 0.611090 0.76 . .
17 Co 4c 0.696850 0.898850 0.388910 0.76 . .
18 Co 4c 0.303150 0.898850 0.611090 0.76 . .
19 Co 4c 0.897940 0.075930 0.282150 1.42 . .
20 Co 4c 0.102060 0.075930 0.717850 1.42 . .
21 Co 4c 0.397940 0.575930 0.282150 1.42 . .
22 Co 4c 0.602060 0.575930 0.717850 1.42 . .
23 Co 2b 0.000000 0.552380 0.500000 0.90 . .
24 Co 2b 0.500000 0.052380 0.500000 0.90 . .
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 3.36 .
1 N 4c 3 N 4c 6.16 .
1 N 4c 4 N 4c 3.33 .
1 N 4c 5 Co 4c 1.87 .
1 N 4c 6 Co 4c 4.09 .
1 N 4c 7 Co 4c 5.50 .
1 N 4c 8 Co 4c 3.13 .
1 N 4c 9 Co 2a 4.07 .
1 N 4c 10 Co 2a 3.20 .
1 N 4c 11 Co 4c 3.49 .
1 N 4c 12 Co 4c 1.90 .
1 N 4c 13 Co 4c 3.21 .
1 N 4c 14 Co 4c 5.40 .
1 N 4c 15 Co 4c 5.10 .
1 N 4c 16 Co 4c 1.85 .
1 N 4c 17 Co 4c 1.84 .
1 N 4c 18 Co 4c 4.34 .
1 N 4c 19 Co 4c 3.52 .
1 N 4c 20 Co 4c 5.06 .
1 N 4c 21 Co 4c 3.23 .
1 N 4c 22 Co 4c 1.90 .
1 N 4c 23 Co 2b 4.33 .
1 N 4c 24 Co 2b 1.86 .
2 N 4c 3 N 4c 3.33 .
2 N 4c 4 N 4c 6.16 .
2 N 4c 5 Co 4c 4.09 .
2 N 4c 6 Co 4c 1.87 .
2 N 4c 7 Co 4c 3.13 .
2 N 4c 8 Co 4c 5.50 .
2 N 4c 9 Co 2a 4.07 .
2 N 4c 10 Co 2a 3.20 .
2 N 4c 11 Co 4c 1.90 .
2 N 4c 12 Co 4c 3.49 .
2 N 4c 13 Co 4c 5.40 .
2 N 4c 14 Co 4c 3.21 .
2 N 4c 15 Co 4c 1.85 .
2 N 4c 16 Co 4c 5.10 .
2 N 4c 17 Co 4c 4.34 .
2 N 4c 18 Co 4c 1.84 .
2 N 4c 19 Co 4c 5.06 .
2 N 4c 20 Co 4c 3.52 .
2 N 4c 21 Co 4c 1.90 .
2 N 4c 22 Co 4c 3.23 .
2 N 4c 23 Co 2b 4.33 .
2 N 4c 24 Co 2b 1.86 .
3 N 4c 4 N 4c 3.36 .
3 N 4c 5 Co 4c 5.50 .
3 N 4c 6 Co 4c 3.13 .
3 N 4c 7 Co 4c 1.87 .
3 N 4c 8 Co 4c 4.09 .
3 N 4c 9 Co 2a 3.20 .
3 N 4c 10 Co 2a 4.07 .
3 N 4c 11 Co 4c 3.21 .
3 N 4c 12 Co 4c 5.40 .
3 N 4c 13 Co 4c 3.49 .
3 N 4c 14 Co 4c 1.90 .
3 N 4c 15 Co 4c 1.84 .
3 N 4c 16 Co 4c 4.34 .
3 N 4c 17 Co 4c 5.10 .
3 N 4c 18 Co 4c 1.85 .
3 N 4c 19 Co 4c 3.23 .
3 N 4c 20 Co 4c 1.90 .
3 N 4c 21 Co 4c 3.52 .
3 N 4c 22 Co 4c 5.06 .
3 N 4c 23 Co 2b 1.86 .
3 N 4c 24 Co 2b 4.33 .
4 N 4c 5 Co 4c 3.13 .
4 N 4c 6 Co 4c 5.50 .
4 N 4c 7 Co 4c 4.09 .
4 N 4c 8 Co 4c 1.87 .
4 N 4c 9 Co 2a 3.20 .
4 N 4c 10 Co 2a 4.07 .
4 N 4c 11 Co 4c 5.40 .
4 N 4c 12 Co 4c 3.21 .
4 N 4c 13 Co 4c 1.90 .
4 N 4c 14 Co 4c 3.49 .
4 N 4c 15 Co 4c 4.34 .
4 N 4c 16 Co 4c 1.84 .
4 N 4c 17 Co 4c 1.85 .
4 N 4c 18 Co 4c 5.10 .
4 N 4c 19 Co 4c 1.90 .
4 N 4c 20 Co 4c 3.23 .
4 N 4c 21 Co 4c 5.06 .
4 N 4c 22 Co 4c 3.52 .
4 N 4c 23 Co 2b 1.86 .
4 N 4c 24 Co 2b 4.33 .
5 Co 4c 6 Co 4c 4.85 .
5 Co 4c 7 Co 4c 6.16 .
5 Co 4c 8 Co 4c 2.58 .
5 Co 4c 9 Co 2a 3.68 .
5 Co 4c 10 Co 2a 2.54 .
5 Co 4c 11 Co 4c 3.59 .
5 Co 4c 12 Co 4c 2.56 .
5 Co 4c 13 Co 4c 2.66 .
5 Co 4c 14 Co 4c 4.44 .
5 Co 4c 15 Co 4c 5.77 .
5 Co 4c 16 Co 4c 2.63 .
5 Co 4c 17 Co 4c 2.48 .
5 Co 4c 18 Co 4c 4.42 .
5 Co 4c 19 Co 4c 2.52 .
5 Co 4c 20 Co 4c 4.99 .
5 Co 4c 21 Co 4c 4.51 .
5 Co 4c 22 Co 4c 2.50 .
5 Co 4c 23 Co 2b 4.45 .
5 Co 4c 24 Co 2b 2.59 .
6 Co 4c 7 Co 4c 2.58 .
6 Co 4c 8 Co 4c 6.16 .
6 Co 4c 9 Co 2a 3.68 .
6 Co 4c 10 Co 2a 2.54 .
6 Co 4c 11 Co 4c 2.56 .
6 Co 4c 12 Co 4c 3.59 .
6 Co 4c 13 Co 4c 4.44 .
6 Co 4c 14 Co 4c 2.66 .
6 Co 4c 15 Co 4c 2.63 .
6 Co 4c 16 Co 4c 5.77 .
6 Co 4c 17 Co 4c 4.42 .
6 Co 4c 18 Co 4c 2.48 .
6 Co 4c 19 Co 4c 4.99 .
6 Co 4c 20 Co 4c 2.52 .
6 Co 4c 21 Co 4c 2.50 .
6 Co 4c 22 Co 4c 4.51 .
6 Co 4c 23 Co 2b 4.45 .
6 Co 4c 24 Co 2b 2.59 .
7 Co 4c 8 Co 4c 4.85 .
7 Co 4c 9 Co 2a 2.54 .
7 Co 4c 10 Co 2a 3.68 .
7 Co 4c 11 Co 4c 2.66 .
7 Co 4c 12 Co 4c 4.44 .
7 Co 4c 13 Co 4c 3.59 .
7 Co 4c 14 Co 4c 2.56 .
7 Co 4c 15 Co 4c 2.48 .
7 Co 4c 16 Co 4c 4.42 .
7 Co 4c 17 Co 4c 5.77 .
7 Co 4c 18 Co 4c 2.63 .
7 Co 4c 19 Co 4c 4.51 .
7 Co 4c 20 Co 4c 2.50 .
7 Co 4c 21 Co 4c 2.52 .
7 Co 4c 22 Co 4c 4.99 .
7 Co 4c 23 Co 2b 2.59 .
7 Co 4c 24 Co 2b 4.45 .
8 Co 4c 9 Co 2a 2.54 .
8 Co 4c 10 Co 2a 3.68 .
8 Co 4c 11 Co 4c 4.44 .
8 Co 4c 12 Co 4c 2.66 .
8 Co 4c 13 Co 4c 2.56 .
8 Co 4c 14 Co 4c 3.59 .
8 Co 4c 15 Co 4c 4.42 .
8 Co 4c 16 Co 4c 2.48 .
8 Co 4c 17 Co 4c 2.63 .
8 Co 4c 18 Co 4c 5.77 .
8 Co 4c 19 Co 4c 2.50 .
8 Co 4c 20 Co 4c 4.51 .
8 Co 4c 21 Co 4c 4.99 .
8 Co 4c 22 Co 4c 2.52 .
8 Co 4c 23 Co 2b 2.59 .
8 Co 4c 24 Co 2b 4.45 .
9 Co 2a 10 Co 2a 6.16 .
9 Co 2a 11 Co 4c 4.99 .
9 Co 2a 12 Co 4c 4.99 .
9 Co 2a 13 Co 4c 2.48 .
9 Co 2a 14 Co 4c 2.48 .
9 Co 2a 15 Co 4c 2.54 .
9 Co 2a 16 Co 4c 2.54 .
9 Co 2a 17 Co 4c 4.50 .
9 Co 2a 18 Co 4c 4.50 .
9 Co 2a 19 Co 4c 2.49 .
9 Co 2a 20 Co 4c 2.49 .
9 Co 2a 21 Co 4c 4.47 .
9 Co 2a 22 Co 4c 4.47 .
9 Co 2a 23 Co 2b 2.58 .
9 Co 2a 24 Co 2b 5.79 .
10 Co 2a 11 Co 4c 2.48 .
10 Co 2a 12 Co 4c 2.48 .
10 Co 2a 13 Co 4c 4.99 .
10 Co 2a 14 Co 4c 4.99 .
10 Co 2a 15 Co 4c 4.50 .
10 Co 2a 16 Co 4c 4.50 .
10 Co 2a 17 Co 4c 2.54 .
10 Co 2a 18 Co 4c 2.54 .
10 Co 2a 19 Co 4c 4.47 .
10 Co 2a 20 Co 4c 4.47 .
10 Co 2a 21 Co 4c 2.49 .
10 Co 2a 22 Co 4c 2.49 .
10 Co 2a 23 Co 2b 5.79 .
10 Co 2a 24 Co 2b 2.58 .
11 Co 4c 12 Co 4c 2.44 .
11 Co 4c 13 Co 4c 6.16 .
11 Co 4c 14 Co 4c 4.61 .
11 Co 4c 15 Co 4c 2.72 .
11 Co 4c 16 Co 4c 4.93 .
11 Co 4c 17 Co 4c 4.35 .
11 Co 4c 18 Co 4c 2.57 .
11 Co 4c 19 Co 4c 5.68 .
11 Co 4c 20 Co 4c 3.69 .
11 Co 4c 21 Co 4c 2.47 .
11 Co 4c 22 Co 4c 2.54 .
11 Co 4c 23 Co 2b 4.53 .
11 Co 4c 24 Co 2b 2.64 .
12 Co 4c 13 Co 4c 4.61 .
12 Co 4c 14 Co 4c 6.16 .
12 Co 4c 15 Co 4c 4.93 .
12 Co 4c 16 Co 4c 2.72 .
12 Co 4c 17 Co 4c 2.57 .
12 Co 4c 18 Co 4c 4.35 .
12 Co 4c 19 Co 4c 3.69 .
12 Co 4c 20 Co 4c 5.68 .
12 Co 4c 21 Co 4c 2.54 .
12 Co 4c 22 Co 4c 2.47 .
12 Co 4c 23 Co 2b 4.53 .
12 Co 4c 24 Co 2b 2.64 .
13 Co 4c 14 Co 4c 2.44 .
13 Co 4c 15 Co 4c 4.35 .
13 Co 4c 16 Co 4c 2.57 .
13 Co 4c 17 Co 4c 2.72 .
13 Co 4c 18 Co 4c 4.93 .
13 Co 4c 19 Co 4c 2.47 .
13 Co 4c 20 Co 4c 2.54 .
13 Co 4c 21 Co 4c 5.68 .
13 Co 4c 22 Co 4c 3.69 .
13 Co 4c 23 Co 2b 2.64 .
13 Co 4c 24 Co 2b 4.53 .
14 Co 4c 15 Co 4c 2.57 .
14 Co 4c 16 Co 4c 4.35 .
14 Co 4c 17 Co 4c 4.93 .
14 Co 4c 18 Co 4c 2.72 .
14 Co 4c 19 Co 4c 2.54 .
14 Co 4c 20 Co 4c 2.47 .
14 Co 4c 21 Co 4c 3.69 .
14 Co 4c 22 Co 4c 5.68 .
14 Co 4c 23 Co 2b 2.64 .
14 Co 4c 24 Co 2b 4.53 .
15 Co 4c 16 Co 4c 4.93 .
15 Co 4c 17 Co 4c 6.16 .
15 Co 4c 18 Co 4c 2.64 .
15 Co 4c 19 Co 4c 3.62 .
15 Co 4c 20 Co 4c 2.63 .
15 Co 4c 21 Co 4c 2.63 .
15 Co 4c 22 Co 4c 4.55 .
15 Co 4c 23 Co 2b 2.56 .
15 Co 4c 24 Co 2b 3.71 .
16 Co 4c 17 Co 4c 2.64 .
16 Co 4c 18 Co 4c 6.16 .
16 Co 4c 19 Co 4c 2.63 .
16 Co 4c 20 Co 4c 3.62 .
16 Co 4c 21 Co 4c 4.55 .
16 Co 4c 22 Co 4c 2.63 .
16 Co 4c 23 Co 2b 2.56 .
16 Co 4c 24 Co 2b 3.71 .
17 Co 4c 18 Co 4c 4.93 .
17 Co 4c 19 Co 4c 2.63 .
17 Co 4c 20 Co 4c 4.55 .
17 Co 4c 21 Co 4c 3.62 .
17 Co 4c 22 Co 4c 2.63 .
17 Co 4c 23 Co 2b 3.71 .
17 Co 4c 24 Co 2b 2.56 .
18 Co 4c 19 Co 4c 4.55 .
18 Co 4c 20 Co 4c 2.63 .
18 Co 4c 21 Co 4c 2.63 .
18 Co 4c 22 Co 4c 3.62 .
18 Co 4c 23 Co 2b 3.71 .
18 Co 4c 24 Co 2b 2.56 .
19 Co 4c 20 Co 4c 2.71 .
19 Co 4c 21 Co 4c 6.16 .
19 Co 4c 22 Co 4c 4.37 .
19 Co 4c 23 Co 2b 2.53 .
19 Co 4c 24 Co 2b 4.97 .
20 Co 4c 21 Co 4c 4.37 .
20 Co 4c 22 Co 4c 6.16 .
20 Co 4c 23 Co 2b 2.53 .
20 Co 4c 24 Co 2b 4.97 .
21 Co 4c 22 Co 4c 2.71 .
21 Co 4c 23 Co 2b 4.97 .
21 Co 4c 24 Co 2b 2.53 .
22 Co 4c 23 Co 2b 4.97 .
22 Co 4c 24 Co 2b 2.53 .
23 Co 2b 24 Co 2b 6.16 .
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, 10) 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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