Material:

Co5N

ID:

MMD-127

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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 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

6

Structure search

AGA search

Lattice parameters:

a (Å)

3.7044

b (Å)

18.0708

c (Å)

3.6976

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

247.524

Density (g/cm3)

8.283

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

63.2 meV/atom

Formation energy above hull

63.2 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

30.03 μB/cell

Averaged magnetic moment

1.25 μB/atom

Magnetic polarization, Js = μ0Ms

1.41 T (= 1122.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.04 MJ/m3 (= 0.06 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.97 MJ/m3 (= -1.50 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.01 MJ/m3 (= -1.55 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.15

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4c 0.000000 0.147740 0.250000 0.07 . .
2 N 4c 0.000000 0.852260 0.750000 0.07 . .
3 N 4c 0.500000 0.647740 0.250000 0.07 . .
4 N 4c 0.500000 0.352260 0.750000 0.07 . .
5 Co 4c 0.000000 0.852230 0.250000 1.23 . .
6 Co 4c 0.000000 0.147770 0.750000 1.23 . .
7 Co 4c 0.500000 0.352230 0.250000 1.23 . .
8 Co 4c 0.500000 0.647770 0.750000 1.23 . .
9 Co 4c 0.000000 0.648690 0.250000 1.26 . .
10 Co 4c 0.000000 0.351310 0.750000 1.26 . .
11 Co 4c 0.500000 0.148690 0.250000 1.26 . .
12 Co 4c 0.500000 0.851310 0.750000 1.26 . .
13 Co 4c 0.000000 0.456780 0.250000 1.78 . .
14 Co 4c 0.000000 0.543220 0.750000 1.78 . .
15 Co 4c 0.500000 0.956780 0.250000 1.78 . .
16 Co 4c 0.500000 0.043220 0.750000 1.78 . .
17 Co 4c 0.000000 0.044090 0.250000 1.38 . .
18 Co 4c 0.000000 0.955910 0.750000 1.38 . .
19 Co 4c 0.500000 0.544090 0.250000 1.38 . .
20 Co 4c 0.500000 0.455910 0.750000 1.38 . .
21 Co 4c 0.000000 0.251580 0.250000 1.61 . .
22 Co 4c 0.000000 0.748420 0.750000 1.61 . .
23 Co 4c 0.500000 0.751580 0.250000 1.61 . .
24 Co 4c 0.500000 0.248420 0.750000 1.61 . .
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 5.65 .
1 N 4c 3 N 4c 9.22 .
1 N 4c 4 N 4c 4.53 .
1 N 4c 5 Co 4c 5.34 .
1 N 4c 6 Co 4c 1.85 .
1 N 4c 7 Co 4c 4.13 .
1 N 4c 8 Co 4c 9.41 .
1 N 4c 9 Co 4c 9.02 .
1 N 4c 10 Co 4c 4.12 .
1 N 4c 11 Co 4c 1.85 .
1 N 4c 12 Co 4c 5.96 .
1 N 4c 13 Co 4c 5.58 .
1 N 4c 14 Co 4c 7.38 .
1 N 4c 15 Co 4c 3.92 .
1 N 4c 16 Co 4c 3.23 .
1 N 4c 17 Co 4c 1.87 .
1 N 4c 18 Co 4c 3.93 .
1 N 4c 19 Co 4c 7.40 .
1 N 4c 20 Co 4c 6.15 .
1 N 4c 21 Co 4c 1.88 .
1 N 4c 22 Co 4c 7.45 .
1 N 4c 23 Co 4c 7.39 .
1 N 4c 24 Co 4c 3.19 .
2 N 4c 3 N 4c 4.53 .
2 N 4c 4 N 4c 9.22 .
2 N 4c 5 Co 4c 1.85 .
2 N 4c 6 Co 4c 5.34 .
2 N 4c 7 Co 4c 9.41 .
2 N 4c 8 Co 4c 4.13 .
2 N 4c 9 Co 4c 4.12 .
2 N 4c 10 Co 4c 9.02 .
2 N 4c 11 Co 4c 5.96 .
2 N 4c 12 Co 4c 1.85 .
2 N 4c 13 Co 4c 7.38 .
2 N 4c 14 Co 4c 5.58 .
2 N 4c 15 Co 4c 3.23 .
2 N 4c 16 Co 4c 3.92 .
2 N 4c 17 Co 4c 3.93 .
2 N 4c 18 Co 4c 1.87 .
2 N 4c 19 Co 4c 6.15 .
2 N 4c 20 Co 4c 7.40 .
2 N 4c 21 Co 4c 7.45 .
2 N 4c 22 Co 4c 1.88 .
2 N 4c 23 Co 4c 3.19 .
2 N 4c 24 Co 4c 7.39 .
3 N 4c 4 N 4c 5.65 .
3 N 4c 5 Co 4c 4.13 .
3 N 4c 6 Co 4c 9.41 .
3 N 4c 7 Co 4c 5.34 .
3 N 4c 8 Co 4c 1.85 .
3 N 4c 9 Co 4c 1.85 .
3 N 4c 10 Co 4c 5.96 .
3 N 4c 11 Co 4c 9.02 .
3 N 4c 12 Co 4c 4.12 .
3 N 4c 13 Co 4c 3.92 .
3 N 4c 14 Co 4c 3.23 .
3 N 4c 15 Co 4c 5.58 .
3 N 4c 16 Co 4c 7.38 .
3 N 4c 17 Co 4c 7.40 .
3 N 4c 18 Co 4c 6.15 .
3 N 4c 19 Co 4c 1.87 .
3 N 4c 20 Co 4c 3.93 .
3 N 4c 21 Co 4c 7.39 .
3 N 4c 22 Co 4c 3.19 .
3 N 4c 23 Co 4c 1.88 .
3 N 4c 24 Co 4c 7.45 .
4 N 4c 5 Co 4c 9.41 .
4 N 4c 6 Co 4c 4.13 .
4 N 4c 7 Co 4c 1.85 .
4 N 4c 8 Co 4c 5.34 .
4 N 4c 9 Co 4c 5.96 .
4 N 4c 10 Co 4c 1.85 .
4 N 4c 11 Co 4c 4.12 .
4 N 4c 12 Co 4c 9.02 .
4 N 4c 13 Co 4c 3.23 .
4 N 4c 14 Co 4c 3.92 .
4 N 4c 15 Co 4c 7.38 .
4 N 4c 16 Co 4c 5.58 .
4 N 4c 17 Co 4c 6.15 .
4 N 4c 18 Co 4c 7.40 .
4 N 4c 19 Co 4c 3.93 .
4 N 4c 20 Co 4c 1.87 .
4 N 4c 21 Co 4c 3.19 .
4 N 4c 22 Co 4c 7.39 .
4 N 4c 23 Co 4c 7.45 .
4 N 4c 24 Co 4c 1.88 .
5 Co 4c 6 Co 4c 5.65 .
5 Co 4c 7 Co 4c 9.22 .
5 Co 4c 8 Co 4c 4.53 .
5 Co 4c 9 Co 4c 3.68 .
5 Co 4c 10 Co 4c 9.21 .
5 Co 4c 11 Co 4c 5.67 .
5 Co 4c 12 Co 4c 2.62 .
5 Co 4c 13 Co 4c 7.15 .
5 Co 4c 14 Co 4c 5.88 .
5 Co 4c 15 Co 4c 2.65 .
5 Co 4c 16 Co 4c 4.33 .
5 Co 4c 17 Co 4c 3.47 .
5 Co 4c 18 Co 4c 2.63 .
5 Co 4c 19 Co 4c 5.87 .
5 Co 4c 20 Co 4c 7.62 .
5 Co 4c 21 Co 4c 7.22 .
5 Co 4c 22 Co 4c 2.63 .
5 Co 4c 23 Co 4c 2.60 .
5 Co 4c 24 Co 4c 7.62 .
6 Co 4c 7 Co 4c 4.53 .
6 Co 4c 8 Co 4c 9.22 .
6 Co 4c 9 Co 4c 9.21 .
6 Co 4c 10 Co 4c 3.68 .
6 Co 4c 11 Co 4c 2.62 .
6 Co 4c 12 Co 4c 5.67 .
6 Co 4c 13 Co 4c 5.88 .
6 Co 4c 14 Co 4c 7.15 .
6 Co 4c 15 Co 4c 4.33 .
6 Co 4c 16 Co 4c 2.65 .
6 Co 4c 17 Co 4c 2.63 .
6 Co 4c 18 Co 4c 3.47 .
6 Co 4c 19 Co 4c 7.62 .
6 Co 4c 20 Co 4c 5.87 .
6 Co 4c 21 Co 4c 2.63 .
6 Co 4c 22 Co 4c 7.22 .
6 Co 4c 23 Co 4c 7.62 .
6 Co 4c 24 Co 4c 2.60 .
7 Co 4c 8 Co 4c 5.65 .
7 Co 4c 9 Co 4c 5.67 .
7 Co 4c 10 Co 4c 2.62 .
7 Co 4c 11 Co 4c 3.68 .
7 Co 4c 12 Co 4c 9.21 .
7 Co 4c 13 Co 4c 2.65 .
7 Co 4c 14 Co 4c 4.33 .
7 Co 4c 15 Co 4c 7.15 .
7 Co 4c 16 Co 4c 5.88 .
7 Co 4c 17 Co 4c 5.87 .
7 Co 4c 18 Co 4c 7.62 .
7 Co 4c 19 Co 4c 3.47 .
7 Co 4c 20 Co 4c 2.63 .
7 Co 4c 21 Co 4c 2.60 .
7 Co 4c 22 Co 4c 7.62 .
7 Co 4c 23 Co 4c 7.22 .
7 Co 4c 24 Co 4c 2.63 .
8 Co 4c 9 Co 4c 2.62 .
8 Co 4c 10 Co 4c 5.67 .
8 Co 4c 11 Co 4c 9.21 .
8 Co 4c 12 Co 4c 3.68 .
8 Co 4c 13 Co 4c 4.33 .
8 Co 4c 14 Co 4c 2.65 .
8 Co 4c 15 Co 4c 5.88 .
8 Co 4c 16 Co 4c 7.15 .
8 Co 4c 17 Co 4c 7.62 .
8 Co 4c 18 Co 4c 5.87 .
8 Co 4c 19 Co 4c 2.63 .
8 Co 4c 20 Co 4c 3.47 .
8 Co 4c 21 Co 4c 7.62 .
8 Co 4c 22 Co 4c 2.60 .
8 Co 4c 23 Co 4c 2.63 .
8 Co 4c 24 Co 4c 7.22 .
9 Co 4c 10 Co 4c 5.68 .
9 Co 4c 11 Co 4c 9.22 .
9 Co 4c 12 Co 4c 4.50 .
9 Co 4c 13 Co 4c 3.47 .
9 Co 4c 14 Co 4c 2.66 .
9 Co 4c 15 Co 4c 5.87 .
9 Co 4c 16 Co 4c 7.59 .
9 Co 4c 17 Co 4c 7.15 .
9 Co 4c 18 Co 4c 5.85 .
9 Co 4c 19 Co 4c 2.65 .
9 Co 4c 20 Co 4c 4.36 .
9 Co 4c 21 Co 4c 7.18 .
9 Co 4c 22 Co 4c 2.58 .
9 Co 4c 23 Co 4c 2.62 .
9 Co 4c 24 Co 4c 7.69 .
10 Co 4c 11 Co 4c 4.50 .
10 Co 4c 12 Co 4c 9.22 .
10 Co 4c 13 Co 4c 2.66 .
10 Co 4c 14 Co 4c 3.47 .
10 Co 4c 15 Co 4c 7.59 .
10 Co 4c 16 Co 4c 5.87 .
10 Co 4c 17 Co 4c 5.85 .
10 Co 4c 18 Co 4c 7.15 .
10 Co 4c 19 Co 4c 4.36 .
10 Co 4c 20 Co 4c 2.65 .
10 Co 4c 21 Co 4c 2.58 .
10 Co 4c 22 Co 4c 7.18 .
10 Co 4c 23 Co 4c 7.69 .
10 Co 4c 24 Co 4c 2.62 .
11 Co 4c 12 Co 4c 5.68 .
11 Co 4c 13 Co 4c 5.87 .
11 Co 4c 14 Co 4c 7.59 .
11 Co 4c 15 Co 4c 3.47 .
11 Co 4c 16 Co 4c 2.66 .
11 Co 4c 17 Co 4c 2.65 .
11 Co 4c 18 Co 4c 4.36 .
11 Co 4c 19 Co 4c 7.15 .
11 Co 4c 20 Co 4c 5.85 .
11 Co 4c 21 Co 4c 2.62 .
11 Co 4c 22 Co 4c 7.69 .
11 Co 4c 23 Co 4c 7.18 .
11 Co 4c 24 Co 4c 2.58 .
12 Co 4c 13 Co 4c 7.59 .
12 Co 4c 14 Co 4c 5.87 .
12 Co 4c 15 Co 4c 2.66 .
12 Co 4c 16 Co 4c 3.47 .
12 Co 4c 17 Co 4c 4.36 .
12 Co 4c 18 Co 4c 2.65 .
12 Co 4c 19 Co 4c 5.85 .
12 Co 4c 20 Co 4c 7.15 .
12 Co 4c 21 Co 4c 7.69 .
12 Co 4c 22 Co 4c 2.62 .
12 Co 4c 23 Co 4c 2.58 .
12 Co 4c 24 Co 4c 7.18 .
13 Co 4c 14 Co 4c 2.42 .
13 Co 4c 15 Co 4c 9.22 .
13 Co 4c 16 Co 4c 7.92 .
13 Co 4c 17 Co 4c 7.46 .
13 Co 4c 18 Co 4c 9.21 .
13 Co 4c 19 Co 4c 2.43 .
13 Co 4c 20 Co 4c 2.62 .
13 Co 4c 21 Co 4c 3.71 .
13 Co 4c 22 Co 4c 5.59 .
13 Co 4c 23 Co 4c 5.64 .
13 Co 4c 24 Co 4c 4.59 .
14 Co 4c 15 Co 4c 7.92 .
14 Co 4c 16 Co 4c 9.22 .
14 Co 4c 17 Co 4c 9.21 .
14 Co 4c 18 Co 4c 7.46 .
14 Co 4c 19 Co 4c 2.62 .
14 Co 4c 20 Co 4c 2.43 .
14 Co 4c 21 Co 4c 5.59 .
14 Co 4c 22 Co 4c 3.71 .
14 Co 4c 23 Co 4c 4.59 .
14 Co 4c 24 Co 4c 5.64 .
15 Co 4c 16 Co 4c 2.42 .
15 Co 4c 17 Co 4c 2.43 .
15 Co 4c 18 Co 4c 2.62 .
15 Co 4c 19 Co 4c 7.46 .
15 Co 4c 20 Co 4c 9.21 .
15 Co 4c 21 Co 4c 5.64 .
15 Co 4c 22 Co 4c 4.59 .
15 Co 4c 23 Co 4c 3.71 .
15 Co 4c 24 Co 4c 5.59 .
16 Co 4c 17 Co 4c 2.62 .
16 Co 4c 18 Co 4c 2.43 .
16 Co 4c 19 Co 4c 9.21 .
16 Co 4c 20 Co 4c 7.46 .
16 Co 4c 21 Co 4c 4.59 .
16 Co 4c 22 Co 4c 5.64 .
16 Co 4c 23 Co 4c 5.59 .
16 Co 4c 24 Co 4c 3.71 .
17 Co 4c 18 Co 4c 2.44 .
17 Co 4c 19 Co 4c 9.22 .
17 Co 4c 20 Co 4c 7.89 .
17 Co 4c 21 Co 4c 3.75 .
17 Co 4c 22 Co 4c 5.65 .
17 Co 4c 23 Co 4c 5.60 .
17 Co 4c 24 Co 4c 4.53 .
18 Co 4c 19 Co 4c 7.89 .
18 Co 4c 20 Co 4c 9.22 .
18 Co 4c 21 Co 4c 5.65 .
18 Co 4c 22 Co 4c 3.75 .
18 Co 4c 23 Co 4c 4.53 .
18 Co 4c 24 Co 4c 5.60 .
19 Co 4c 20 Co 4c 2.44 .
19 Co 4c 21 Co 4c 5.60 .
19 Co 4c 22 Co 4c 4.53 .
19 Co 4c 23 Co 4c 3.75 .
19 Co 4c 24 Co 4c 5.65 .
20 Co 4c 21 Co 4c 4.53 .
20 Co 4c 22 Co 4c 5.60 .
20 Co 4c 23 Co 4c 5.65 .
20 Co 4c 24 Co 4c 3.75 .
21 Co 4c 22 Co 4c 9.17 .
21 Co 4c 23 Co 4c 9.22 .
21 Co 4c 24 Co 4c 2.62 .
22 Co 4c 23 Co 4c 2.62 .
22 Co 4c 24 Co 4c 9.22 .
23 Co 4c 24 Co 4c 9.17 .
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) = (16, 4, 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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