Material:

Co5N

ID:

MMD-128

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

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)

18.1398

b (Å)

3.6965

c (Å)

3.7031

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

248.305

Density (g/cm3)

8.257

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

63.3 meV/atom

Formation energy above hull

63.3 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

30.29 μB/cell

Averaged magnetic moment

1.26 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

-0.51 MJ/m3 (= -0.78 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.26 MJ/m3 (= -0.40 meV/cell)

Magnetic anisotropy constant, Kb-a

0.24 MJ/m3 (= 0.38 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.56

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.896170 0.000000 0.000000 0.07 . .
2 N 4i 0.103830 0.000000 0.000000 0.07 . .
3 N 4i 0.396170 0.500000 0.000000 0.07 . .
4 N 4i 0.603830 0.500000 0.000000 0.07 . .
5 Co 2c 0.500000 0.000000 0.500000 1.84 . .
6 Co 2c 0.000000 0.500000 0.500000 1.84 . .
7 Co 4i 0.206150 0.000000 0.000000 1.36 . .
8 Co 4i 0.793850 0.000000 0.000000 1.36 . .
9 Co 4i 0.706150 0.500000 0.000000 1.36 . .
10 Co 4i 0.293850 0.500000 0.000000 1.36 . .
11 Co 4j 0.899400 0.000000 0.500000 1.28 . .
12 Co 4j 0.100600 0.000000 0.500000 1.28 . .
13 Co 4j 0.399400 0.500000 0.500000 1.28 . .
14 Co 4j 0.600600 0.500000 0.500000 1.28 . .
15 Co 2a 0.000000 0.000000 0.000000 1.40 . .
16 Co 2a 0.500000 0.500000 0.000000 1.40 . .
17 Co 4j 0.293300 0.000000 0.500000 1.77 . .
18 Co 4j 0.706700 0.000000 0.500000 1.77 . .
19 Co 4j 0.793300 0.500000 0.500000 1.77 . .
20 Co 4j 0.206700 0.500000 0.500000 1.77 . .
21 Co 4i 0.601380 0.000000 0.000000 1.27 . .
22 Co 4i 0.398620 0.000000 0.000000 1.27 . .
23 Co 4i 0.101380 0.500000 0.000000 1.27 . .
24 Co 4i 0.898620 0.500000 0.000000 1.27 . .
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 4i 2 N 4i 3.77 .
1 N 4i 3 N 4i 9.26 .
1 N 4i 4 N 4i 5.62 .
1 N 4i 5 Co 2c 7.42 .
1 N 4i 6 Co 2c 3.22 .
1 N 4i 7 Co 4i 5.62 .
1 N 4i 8 Co 4i 1.86 .
1 N 4i 9 Co 4i 3.91 .
1 N 4i 10 Co 4i 7.45 .
1 N 4i 11 Co 4j 1.85 .
1 N 4i 12 Co 4j 4.14 .
1 N 4i 13 Co 4j 9.38 .
1 N 4i 14 Co 4j 5.97 .
1 N 4i 15 Co 2a 1.88 .
1 N 4i 16 Co 2a 7.42 .
1 N 4i 17 Co 4j 7.44 .
1 N 4i 18 Co 4j 3.90 .
1 N 4i 19 Co 4j 3.21 .
1 N 4i 20 Co 4j 6.21 .
1 N 4i 21 Co 4i 5.35 .
1 N 4i 22 Co 4i 9.03 .
1 N 4i 23 Co 4i 4.16 .
1 N 4i 24 Co 4i 1.85 .
2 N 4i 3 N 4i 5.62 .
2 N 4i 4 N 4i 9.26 .
2 N 4i 5 Co 2c 7.42 .
2 N 4i 6 Co 2c 3.22 .
2 N 4i 7 Co 4i 1.86 .
2 N 4i 8 Co 4i 5.62 .
2 N 4i 9 Co 4i 7.45 .
2 N 4i 10 Co 4i 3.91 .
2 N 4i 11 Co 4j 4.14 .
2 N 4i 12 Co 4j 1.85 .
2 N 4i 13 Co 4j 5.97 .
2 N 4i 14 Co 4j 9.38 .
2 N 4i 15 Co 2a 1.88 .
2 N 4i 16 Co 2a 7.42 .
2 N 4i 17 Co 4j 3.90 .
2 N 4i 18 Co 4j 7.44 .
2 N 4i 19 Co 4j 6.21 .
2 N 4i 20 Co 4j 3.21 .
2 N 4i 21 Co 4i 9.03 .
2 N 4i 22 Co 4i 5.35 .
2 N 4i 23 Co 4i 1.85 .
2 N 4i 24 Co 4i 4.16 .
3 N 4i 4 N 4i 3.77 .
3 N 4i 5 Co 2c 3.22 .
3 N 4i 6 Co 2c 7.42 .
3 N 4i 7 Co 4i 3.91 .
3 N 4i 8 Co 4i 7.45 .
3 N 4i 9 Co 4i 5.62 .
3 N 4i 10 Co 4i 1.86 .
3 N 4i 11 Co 4j 9.38 .
3 N 4i 12 Co 4j 5.97 .
3 N 4i 13 Co 4j 1.85 .
3 N 4i 14 Co 4j 4.14 .
3 N 4i 15 Co 2a 7.42 .
3 N 4i 16 Co 2a 1.88 .
3 N 4i 17 Co 4j 3.21 .
3 N 4i 18 Co 4j 6.21 .
3 N 4i 19 Co 4j 7.44 .
3 N 4i 20 Co 4j 3.90 .
3 N 4i 21 Co 4i 4.16 .
3 N 4i 22 Co 4i 1.85 .
3 N 4i 23 Co 4i 5.35 .
3 N 4i 24 Co 4i 9.03 .
4 N 4i 5 Co 2c 3.22 .
4 N 4i 6 Co 2c 7.42 .
4 N 4i 7 Co 4i 7.45 .
4 N 4i 8 Co 4i 3.91 .
4 N 4i 9 Co 4i 1.86 .
4 N 4i 10 Co 4i 5.62 .
4 N 4i 11 Co 4j 5.97 .
4 N 4i 12 Co 4j 9.38 .
4 N 4i 13 Co 4j 4.14 .
4 N 4i 14 Co 4j 1.85 .
4 N 4i 15 Co 2a 7.42 .
4 N 4i 16 Co 2a 1.88 .
4 N 4i 17 Co 4j 6.21 .
4 N 4i 18 Co 4j 3.21 .
4 N 4i 19 Co 4j 3.90 .
4 N 4i 20 Co 4j 7.44 .
4 N 4i 21 Co 4i 1.85 .
4 N 4i 22 Co 4i 4.16 .
4 N 4i 23 Co 4i 9.03 .
4 N 4i 24 Co 4i 5.35 .
5 Co 2c 6 Co 2c 9.26 .
5 Co 2c 7 Co 4i 5.64 .
5 Co 2c 8 Co 4i 5.64 .
5 Co 2c 9 Co 4i 4.56 .
5 Co 2c 10 Co 4i 4.56 .
5 Co 2c 11 Co 4j 7.25 .
5 Co 2c 12 Co 4j 7.25 .
5 Co 2c 13 Co 4j 2.60 .
5 Co 2c 14 Co 4j 2.60 .
5 Co 2c 15 Co 2a 9.26 .
5 Co 2c 16 Co 2a 2.62 .
5 Co 2c 17 Co 4j 3.75 .
5 Co 2c 18 Co 4j 3.75 .
5 Co 2c 19 Co 4j 5.63 .
5 Co 2c 20 Co 4j 5.63 .
5 Co 2c 21 Co 4i 2.61 .
5 Co 2c 22 Co 4i 2.61 .
5 Co 2c 23 Co 4i 7.69 .
5 Co 2c 24 Co 4i 7.69 .
6 Co 2c 7 Co 4i 4.56 .
6 Co 2c 8 Co 4i 4.56 .
6 Co 2c 9 Co 4i 5.64 .
6 Co 2c 10 Co 4i 5.64 .
6 Co 2c 11 Co 4j 2.60 .
6 Co 2c 12 Co 4j 2.60 .
6 Co 2c 13 Co 4j 7.25 .
6 Co 2c 14 Co 4j 7.25 .
6 Co 2c 15 Co 2a 2.62 .
6 Co 2c 16 Co 2a 9.26 .
6 Co 2c 17 Co 4j 5.63 .
6 Co 2c 18 Co 4j 5.63 .
6 Co 2c 19 Co 4j 3.75 .
6 Co 2c 20 Co 4j 3.75 .
6 Co 2c 21 Co 4i 7.69 .
6 Co 2c 22 Co 4i 7.69 .
6 Co 2c 23 Co 4i 2.61 .
6 Co 2c 24 Co 4i 2.61 .
7 Co 4i 8 Co 4i 7.48 .
7 Co 4i 9 Co 4i 9.26 .
7 Co 4i 10 Co 4i 2.44 .
7 Co 4i 11 Co 4j 5.86 .
7 Co 4i 12 Co 4j 2.66 .
7 Co 4i 13 Co 4j 4.37 .
7 Co 4i 14 Co 4j 7.62 .
7 Co 4i 15 Co 2a 3.74 .
7 Co 4i 16 Co 2a 5.64 .
7 Co 4i 17 Co 4j 2.43 .
7 Co 4i 18 Co 4j 9.25 .
7 Co 4i 19 Co 4j 7.93 .
7 Co 4i 20 Co 4j 2.62 .
7 Co 4i 21 Co 4i 7.17 .
7 Co 4i 22 Co 4i 3.49 .
7 Co 4i 23 Co 4i 2.65 .
7 Co 4i 24 Co 4i 5.88 .
8 Co 4i 9 Co 4i 2.44 .
8 Co 4i 10 Co 4i 9.26 .
8 Co 4i 11 Co 4j 2.66 .
8 Co 4i 12 Co 4j 5.86 .
8 Co 4i 13 Co 4j 7.62 .
8 Co 4i 14 Co 4j 4.37 .
8 Co 4i 15 Co 2a 3.74 .
8 Co 4i 16 Co 2a 5.64 .
8 Co 4i 17 Co 4j 9.25 .
8 Co 4i 18 Co 4j 2.43 .
8 Co 4i 19 Co 4j 2.62 .
8 Co 4i 20 Co 4j 7.93 .
8 Co 4i 21 Co 4i 3.49 .
8 Co 4i 22 Co 4i 7.17 .
8 Co 4i 23 Co 4i 5.88 .
8 Co 4i 24 Co 4i 2.65 .
9 Co 4i 10 Co 4i 7.48 .
9 Co 4i 11 Co 4j 4.37 .
9 Co 4i 12 Co 4j 7.62 .
9 Co 4i 13 Co 4j 5.86 .
9 Co 4i 14 Co 4j 2.66 .
9 Co 4i 15 Co 2a 5.64 .
9 Co 4i 16 Co 2a 3.74 .
9 Co 4i 17 Co 4j 7.93 .
9 Co 4i 18 Co 4j 2.62 .
9 Co 4i 19 Co 4j 2.43 .
9 Co 4i 20 Co 4j 9.25 .
9 Co 4i 21 Co 4i 2.65 .
9 Co 4i 22 Co 4i 5.88 .
9 Co 4i 23 Co 4i 7.17 .
9 Co 4i 24 Co 4i 3.49 .
10 Co 4i 11 Co 4j 7.62 .
10 Co 4i 12 Co 4j 4.37 .
10 Co 4i 13 Co 4j 2.66 .
10 Co 4i 14 Co 4j 5.86 .
10 Co 4i 15 Co 2a 5.64 .
10 Co 4i 16 Co 2a 3.74 .
10 Co 4i 17 Co 4j 2.62 .
10 Co 4i 18 Co 4j 7.93 .
10 Co 4i 19 Co 4j 9.25 .
10 Co 4i 20 Co 4j 2.43 .
10 Co 4i 21 Co 4i 5.88 .
10 Co 4i 22 Co 4i 2.65 .
10 Co 4i 23 Co 4i 3.49 .
10 Co 4i 24 Co 4i 7.17 .
11 Co 4j 12 Co 4j 3.65 .
11 Co 4j 13 Co 4j 9.26 .
11 Co 4j 14 Co 4j 5.73 .
11 Co 4j 15 Co 2a 2.60 .
11 Co 4j 16 Co 2a 7.70 .
11 Co 4j 17 Co 4j 7.15 .
11 Co 4j 18 Co 4j 3.50 .
11 Co 4j 19 Co 4j 2.67 .
11 Co 4j 20 Co 4j 5.87 .
11 Co 4j 21 Co 4i 5.71 .
11 Co 4j 22 Co 4i 9.24 .
11 Co 4j 23 Co 4i 4.50 .
11 Co 4j 24 Co 4i 2.62 .
12 Co 4j 13 Co 4j 5.73 .
12 Co 4j 14 Co 4j 9.26 .
12 Co 4j 15 Co 2a 2.60 .
12 Co 4j 16 Co 2a 7.70 .
12 Co 4j 17 Co 4j 3.50 .
12 Co 4j 18 Co 4j 7.15 .
12 Co 4j 19 Co 4j 5.87 .
12 Co 4j 20 Co 4j 2.67 .
12 Co 4j 21 Co 4i 9.24 .
12 Co 4j 22 Co 4i 5.71 .
12 Co 4j 23 Co 4i 2.62 .
12 Co 4j 24 Co 4i 4.50 .
13 Co 4j 14 Co 4j 3.65 .
13 Co 4j 15 Co 2a 7.70 .
13 Co 4j 16 Co 2a 2.60 .
13 Co 4j 17 Co 4j 2.67 .
13 Co 4j 18 Co 4j 5.87 .
13 Co 4j 19 Co 4j 7.15 .
13 Co 4j 20 Co 4j 3.50 .
13 Co 4j 21 Co 4i 4.50 .
13 Co 4j 22 Co 4i 2.62 .
13 Co 4j 23 Co 4i 5.71 .
13 Co 4j 24 Co 4i 9.24 .
14 Co 4j 15 Co 2a 7.70 .
14 Co 4j 16 Co 2a 2.60 .
14 Co 4j 17 Co 4j 5.87 .
14 Co 4j 18 Co 4j 2.67 .
14 Co 4j 19 Co 4j 3.50 .
14 Co 4j 20 Co 4j 7.15 .
14 Co 4j 21 Co 4i 2.62 .
14 Co 4j 22 Co 4i 4.50 .
14 Co 4j 23 Co 4i 9.24 .
14 Co 4j 24 Co 4i 5.71 .
15 Co 2a 16 Co 2a 9.26 .
15 Co 2a 17 Co 4j 5.63 .
15 Co 2a 18 Co 4j 5.63 .
15 Co 2a 19 Co 4j 4.57 .
15 Co 2a 20 Co 4j 4.57 .
15 Co 2a 21 Co 4i 7.23 .
15 Co 2a 22 Co 4i 7.23 .
15 Co 2a 23 Co 4i 2.61 .
15 Co 2a 24 Co 4i 2.61 .
16 Co 2a 17 Co 4j 4.57 .
16 Co 2a 18 Co 4j 4.57 .
16 Co 2a 19 Co 4j 5.63 .
16 Co 2a 20 Co 4j 5.63 .
16 Co 2a 21 Co 4i 2.61 .
16 Co 2a 22 Co 4i 2.61 .
16 Co 2a 23 Co 4i 7.23 .
16 Co 2a 24 Co 4i 7.23 .
17 Co 4j 18 Co 4j 7.50 .
17 Co 4j 19 Co 4j 9.26 .
17 Co 4j 20 Co 4j 2.43 .
17 Co 4j 21 Co 4i 5.89 .
17 Co 4j 22 Co 4i 2.66 .
17 Co 4j 23 Co 4i 4.35 .
17 Co 4j 24 Co 4i 7.62 .
18 Co 4j 19 Co 4j 2.43 .
18 Co 4j 20 Co 4j 9.26 .
18 Co 4j 21 Co 4i 2.66 .
18 Co 4j 22 Co 4i 5.89 .
18 Co 4j 23 Co 4i 7.62 .
18 Co 4j 24 Co 4i 4.35 .
19 Co 4j 20 Co 4j 7.50 .
19 Co 4j 21 Co 4i 4.35 .
19 Co 4j 22 Co 4i 7.62 .
19 Co 4j 23 Co 4i 5.89 .
19 Co 4j 24 Co 4i 2.66 .
20 Co 4j 21 Co 4i 7.62 .
20 Co 4j 22 Co 4i 4.35 .
20 Co 4j 23 Co 4i 2.66 .
20 Co 4j 24 Co 4i 5.89 .
21 Co 4i 22 Co 4i 3.68 .
21 Co 4i 23 Co 4i 9.26 .
21 Co 4i 24 Co 4i 5.70 .
22 Co 4i 23 Co 4i 5.70 .
22 Co 4i 24 Co 4i 9.26 .
23 Co 4i 24 Co 4i 3.68 .
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

Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424
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