Material:

Co5N

ID:

MMD-229

Explore database:

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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

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)

18.1508

b (Å)

3.7040

c (Å)

3.7120

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

249.559

Density (g/cm3)

8.215

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

63.8 meV/atom

Formation energy above hull

63.8 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

30.38 μB/cell

Averaged magnetic moment

1.27 μB/atom

Magnetic polarization, Js = μ0Ms

1.42 T (= 1130.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.53 MJ/m3 (= -0.82 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.22 MJ/m3 (= -0.35 meV/cell)

Magnetic anisotropy constant, Kb-a

0.30 MJ/m3 (= 0.47 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.58

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4j 0.103860 0.000000 0.500000 0.07 . .
2 N 4j 0.896140 0.000000 0.500000 0.07 . .
3 N 4j 0.603860 0.500000 0.500000 0.07 . .
4 N 4j 0.396140 0.500000 0.500000 0.07 . .
5 Co 2b 0.500000 0.000000 0.000000 1.85 . .
6 Co 2b 0.000000 0.500000 0.000000 1.85 . .
7 Co 4j 0.206240 0.000000 0.500000 1.37 . .
8 Co 4j 0.793760 0.000000 0.500000 1.37 . .
9 Co 4j 0.706240 0.500000 0.500000 1.37 . .
10 Co 4j 0.293760 0.500000 0.500000 1.37 . .
11 Co 4i 0.899150 0.000000 0.000000 1.29 . .
12 Co 4i 0.100850 0.000000 0.000000 1.29 . .
13 Co 4i 0.399150 0.500000 0.000000 1.29 . .
14 Co 4i 0.600850 0.500000 0.000000 1.29 . .
15 Co 2d 0.000000 0.000000 0.500000 1.41 . .
16 Co 2d 0.500000 0.500000 0.500000 1.41 . .
17 Co 4i 0.293420 0.000000 0.000000 1.77 . .
18 Co 4i 0.706580 0.000000 0.000000 1.77 . .
19 Co 4i 0.793420 0.500000 0.000000 1.77 . .
20 Co 4i 0.206580 0.500000 0.000000 1.77 . .
21 Co 4j 0.601030 0.000000 0.500000 1.28 . .
22 Co 4j 0.398970 0.000000 0.500000 1.28 . .
23 Co 4j 0.101030 0.500000 0.500000 1.28 . .
24 Co 4j 0.898970 0.500000 0.500000 1.28 . .
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 4j 2 N 4j 3.77 .
1 N 4j 3 N 4j 9.26 .
1 N 4j 4 N 4j 5.62 .
1 N 4j 5 Co 2b 7.43 .
1 N 4j 6 Co 2b 3.23 .
1 N 4j 7 Co 4j 1.86 .
1 N 4j 8 Co 4j 5.63 .
1 N 4j 9 Co 4j 7.45 .
1 N 4j 10 Co 4j 3.91 .
1 N 4j 11 Co 4i 4.15 .
1 N 4j 12 Co 4i 1.86 .
1 N 4j 13 Co 4i 5.97 .
1 N 4j 14 Co 4i 9.39 .
1 N 4j 15 Co 2d 1.89 .
1 N 4j 16 Co 2d 7.42 .
1 N 4j 17 Co 4i 3.91 .
1 N 4j 18 Co 4i 7.45 .
1 N 4j 19 Co 4i 6.21 .
1 N 4j 20 Co 4i 3.22 .
1 N 4j 21 Co 4j 9.02 .
1 N 4j 22 Co 4j 5.36 .
1 N 4j 23 Co 4j 1.85 .
1 N 4j 24 Co 4j 4.15 .
2 N 4j 3 N 4j 5.62 .
2 N 4j 4 N 4j 9.26 .
2 N 4j 5 Co 2b 7.43 .
2 N 4j 6 Co 2b 3.23 .
2 N 4j 7 Co 4j 5.63 .
2 N 4j 8 Co 4j 1.86 .
2 N 4j 9 Co 4j 3.91 .
2 N 4j 10 Co 4j 7.45 .
2 N 4j 11 Co 4i 1.86 .
2 N 4j 12 Co 4i 4.15 .
2 N 4j 13 Co 4i 9.39 .
2 N 4j 14 Co 4i 5.97 .
2 N 4j 15 Co 2d 1.89 .
2 N 4j 16 Co 2d 7.42 .
2 N 4j 17 Co 4i 7.45 .
2 N 4j 18 Co 4i 3.91 .
2 N 4j 19 Co 4i 3.22 .
2 N 4j 20 Co 4i 6.21 .
2 N 4j 21 Co 4j 5.36 .
2 N 4j 22 Co 4j 9.02 .
2 N 4j 23 Co 4j 4.15 .
2 N 4j 24 Co 4j 1.85 .
3 N 4j 4 N 4j 3.77 .
3 N 4j 5 Co 2b 3.23 .
3 N 4j 6 Co 2b 7.43 .
3 N 4j 7 Co 4j 7.45 .
3 N 4j 8 Co 4j 3.91 .
3 N 4j 9 Co 4j 1.86 .
3 N 4j 10 Co 4j 5.63 .
3 N 4j 11 Co 4i 5.97 .
3 N 4j 12 Co 4i 9.39 .
3 N 4j 13 Co 4i 4.15 .
3 N 4j 14 Co 4i 1.86 .
3 N 4j 15 Co 2d 7.42 .
3 N 4j 16 Co 2d 1.89 .
3 N 4j 17 Co 4i 6.21 .
3 N 4j 18 Co 4i 3.22 .
3 N 4j 19 Co 4i 3.91 .
3 N 4j 20 Co 4i 7.45 .
3 N 4j 21 Co 4j 1.85 .
3 N 4j 22 Co 4j 4.15 .
3 N 4j 23 Co 4j 9.02 .
3 N 4j 24 Co 4j 5.36 .
4 N 4j 5 Co 2b 3.23 .
4 N 4j 6 Co 2b 7.43 .
4 N 4j 7 Co 4j 3.91 .
4 N 4j 8 Co 4j 7.45 .
4 N 4j 9 Co 4j 5.63 .
4 N 4j 10 Co 4j 1.86 .
4 N 4j 11 Co 4i 9.39 .
4 N 4j 12 Co 4i 5.97 .
4 N 4j 13 Co 4i 1.86 .
4 N 4j 14 Co 4i 4.15 .
4 N 4j 15 Co 2d 7.42 .
4 N 4j 16 Co 2d 1.89 .
4 N 4j 17 Co 4i 3.22 .
4 N 4j 18 Co 4i 6.21 .
4 N 4j 19 Co 4i 7.45 .
4 N 4j 20 Co 4i 3.91 .
4 N 4j 21 Co 4j 4.15 .
4 N 4j 22 Co 4j 1.85 .
4 N 4j 23 Co 4j 5.36 .
4 N 4j 24 Co 4j 9.02 .
5 Co 2b 6 Co 2b 9.26 .
5 Co 2b 7 Co 4j 5.65 .
5 Co 2b 8 Co 4j 5.65 .
5 Co 2b 9 Co 4j 4.57 .
5 Co 2b 10 Co 4j 4.57 .
5 Co 2b 11 Co 4i 7.24 .
5 Co 2b 12 Co 4i 7.24 .
5 Co 2b 13 Co 4i 2.60 .
5 Co 2b 14 Co 4i 2.60 .
5 Co 2b 15 Co 2d 9.26 .
5 Co 2b 16 Co 2d 2.62 .
5 Co 2b 17 Co 4i 3.75 .
5 Co 2b 18 Co 4i 3.75 .
5 Co 2b 19 Co 4i 5.64 .
5 Co 2b 20 Co 4i 5.64 .
5 Co 2b 21 Co 4j 2.61 .
5 Co 2b 22 Co 4j 2.61 .
5 Co 2b 23 Co 4j 7.70 .
5 Co 2b 24 Co 4j 7.70 .
6 Co 2b 7 Co 4j 4.57 .
6 Co 2b 8 Co 4j 4.57 .
6 Co 2b 9 Co 4j 5.65 .
6 Co 2b 10 Co 4j 5.65 .
6 Co 2b 11 Co 4i 2.60 .
6 Co 2b 12 Co 4i 2.60 .
6 Co 2b 13 Co 4i 7.24 .
6 Co 2b 14 Co 4i 7.24 .
6 Co 2b 15 Co 2d 2.62 .
6 Co 2b 16 Co 2d 9.26 .
6 Co 2b 17 Co 4i 5.64 .
6 Co 2b 18 Co 4i 5.64 .
6 Co 2b 19 Co 4i 3.75 .
6 Co 2b 20 Co 4i 3.75 .
6 Co 2b 21 Co 4j 7.70 .
6 Co 2b 22 Co 4j 7.70 .
6 Co 2b 23 Co 4j 2.61 .
6 Co 2b 24 Co 4j 2.61 .
7 Co 4j 8 Co 4j 7.49 .
7 Co 4j 9 Co 4j 9.26 .
7 Co 4j 10 Co 4j 2.44 .
7 Co 4j 11 Co 4i 5.87 .
7 Co 4j 12 Co 4i 2.67 .
7 Co 4j 13 Co 4i 4.37 .
7 Co 4j 14 Co 4i 7.63 .
7 Co 4j 15 Co 2d 3.74 .
7 Co 4j 16 Co 2d 5.64 .
7 Co 4j 17 Co 4i 2.44 .
7 Co 4j 18 Co 4i 9.26 .
7 Co 4j 19 Co 4i 7.94 .
7 Co 4j 20 Co 4i 2.62 .
7 Co 4j 21 Co 4j 7.17 .
7 Co 4j 22 Co 4j 3.50 .
7 Co 4j 23 Co 4j 2.66 .
7 Co 4j 24 Co 4j 5.88 .
8 Co 4j 9 Co 4j 2.44 .
8 Co 4j 10 Co 4j 9.26 .
8 Co 4j 11 Co 4i 2.67 .
8 Co 4j 12 Co 4i 5.87 .
8 Co 4j 13 Co 4i 7.63 .
8 Co 4j 14 Co 4i 4.37 .
8 Co 4j 15 Co 2d 3.74 .
8 Co 4j 16 Co 2d 5.64 .
8 Co 4j 17 Co 4i 9.26 .
8 Co 4j 18 Co 4i 2.44 .
8 Co 4j 19 Co 4i 2.62 .
8 Co 4j 20 Co 4i 7.94 .
8 Co 4j 21 Co 4j 3.50 .
8 Co 4j 22 Co 4j 7.17 .
8 Co 4j 23 Co 4j 5.88 .
8 Co 4j 24 Co 4j 2.66 .
9 Co 4j 10 Co 4j 7.49 .
9 Co 4j 11 Co 4i 4.37 .
9 Co 4j 12 Co 4i 7.63 .
9 Co 4j 13 Co 4i 5.87 .
9 Co 4j 14 Co 4i 2.67 .
9 Co 4j 15 Co 2d 5.64 .
9 Co 4j 16 Co 2d 3.74 .
9 Co 4j 17 Co 4i 7.94 .
9 Co 4j 18 Co 4i 2.62 .
9 Co 4j 19 Co 4i 2.44 .
9 Co 4j 20 Co 4i 9.26 .
9 Co 4j 21 Co 4j 2.66 .
9 Co 4j 22 Co 4j 5.88 .
9 Co 4j 23 Co 4j 7.17 .
9 Co 4j 24 Co 4j 3.50 .
10 Co 4j 11 Co 4i 7.63 .
10 Co 4j 12 Co 4i 4.37 .
10 Co 4j 13 Co 4i 2.67 .
10 Co 4j 14 Co 4i 5.87 .
10 Co 4j 15 Co 2d 5.64 .
10 Co 4j 16 Co 2d 3.74 .
10 Co 4j 17 Co 4i 2.62 .
10 Co 4j 18 Co 4i 7.94 .
10 Co 4j 19 Co 4i 9.26 .
10 Co 4j 20 Co 4i 2.44 .
10 Co 4j 21 Co 4j 5.88 .
10 Co 4j 22 Co 4j 2.66 .
10 Co 4j 23 Co 4j 3.50 .
10 Co 4j 24 Co 4j 7.17 .
11 Co 4i 12 Co 4i 3.66 .
11 Co 4i 13 Co 4i 9.26 .
11 Co 4i 14 Co 4i 5.72 .
11 Co 4i 15 Co 2d 2.61 .
11 Co 4i 16 Co 2d 7.70 .
11 Co 4i 17 Co 4i 7.16 .
11 Co 4i 18 Co 4i 3.50 .
11 Co 4i 19 Co 4i 2.67 .
11 Co 4i 20 Co 4i 5.88 .
11 Co 4i 21 Co 4j 5.72 .
11 Co 4i 22 Co 4j 9.26 .
11 Co 4i 23 Co 4j 4.51 .
11 Co 4i 24 Co 4j 2.62 .
12 Co 4i 13 Co 4i 5.72 .
12 Co 4i 14 Co 4i 9.26 .
12 Co 4i 15 Co 2d 2.61 .
12 Co 4i 16 Co 2d 7.70 .
12 Co 4i 17 Co 4i 3.50 .
12 Co 4i 18 Co 4i 7.16 .
12 Co 4i 19 Co 4i 5.88 .
12 Co 4i 20 Co 4i 2.67 .
12 Co 4i 21 Co 4j 9.26 .
12 Co 4i 22 Co 4j 5.72 .
12 Co 4i 23 Co 4j 2.62 .
12 Co 4i 24 Co 4j 4.51 .
13 Co 4i 14 Co 4i 3.66 .
13 Co 4i 15 Co 2d 7.70 .
13 Co 4i 16 Co 2d 2.61 .
13 Co 4i 17 Co 4i 2.67 .
13 Co 4i 18 Co 4i 5.88 .
13 Co 4i 19 Co 4i 7.16 .
13 Co 4i 20 Co 4i 3.50 .
13 Co 4i 21 Co 4j 4.51 .
13 Co 4i 22 Co 4j 2.62 .
13 Co 4i 23 Co 4j 5.72 .
13 Co 4i 24 Co 4j 9.26 .
14 Co 4i 15 Co 2d 7.70 .
14 Co 4i 16 Co 2d 2.61 .
14 Co 4i 17 Co 4i 5.88 .
14 Co 4i 18 Co 4i 2.67 .
14 Co 4i 19 Co 4i 3.50 .
14 Co 4i 20 Co 4i 7.16 .
14 Co 4i 21 Co 4j 2.62 .
14 Co 4i 22 Co 4j 4.51 .
14 Co 4i 23 Co 4j 9.26 .
14 Co 4i 24 Co 4j 5.72 .
15 Co 2d 16 Co 2d 9.26 .
15 Co 2d 17 Co 4i 5.64 .
15 Co 2d 18 Co 4i 5.64 .
15 Co 2d 19 Co 4i 4.58 .
15 Co 2d 20 Co 4i 4.58 .
15 Co 2d 21 Co 4j 7.24 .
15 Co 2d 22 Co 4j 7.24 .
15 Co 2d 23 Co 4j 2.61 .
15 Co 2d 24 Co 4j 2.61 .
16 Co 2d 17 Co 4i 4.58 .
16 Co 2d 18 Co 4i 4.58 .
16 Co 2d 19 Co 4i 5.64 .
16 Co 2d 20 Co 4i 5.64 .
16 Co 2d 21 Co 4j 2.61 .
16 Co 2d 22 Co 4j 2.61 .
16 Co 2d 23 Co 4j 7.24 .
16 Co 2d 24 Co 4j 7.24 .
17 Co 4i 18 Co 4i 7.50 .
17 Co 4i 19 Co 4i 9.26 .
17 Co 4i 20 Co 4i 2.43 .
17 Co 4i 21 Co 4j 5.88 .
17 Co 4i 22 Co 4j 2.67 .
17 Co 4i 23 Co 4j 4.37 .
17 Co 4i 24 Co 4j 7.62 .
18 Co 4i 19 Co 4i 2.43 .
18 Co 4i 20 Co 4i 9.26 .
18 Co 4i 21 Co 4j 2.67 .
18 Co 4i 22 Co 4j 5.88 .
18 Co 4i 23 Co 4j 7.62 .
18 Co 4i 24 Co 4j 4.37 .
19 Co 4i 20 Co 4i 7.50 .
19 Co 4i 21 Co 4j 4.37 .
19 Co 4i 22 Co 4j 7.62 .
19 Co 4i 23 Co 4j 5.88 .
19 Co 4i 24 Co 4j 2.67 .
20 Co 4i 21 Co 4j 7.62 .
20 Co 4i 22 Co 4j 4.37 .
20 Co 4i 23 Co 4j 2.67 .
20 Co 4i 24 Co 4j 5.88 .
21 Co 4j 22 Co 4j 3.67 .
21 Co 4j 23 Co 4j 9.26 .
21 Co 4j 24 Co 4j 5.72 .
22 Co 4j 23 Co 4j 5.72 .
22 Co 4j 24 Co 4j 9.26 .
23 Co 4j 24 Co 4j 3.67 .
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) = (4, 16, 16) 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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