Material:

Co5N

ID:

MMD-129

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)

11.4478

b (Å)

4.4643

c (Å)

4.9428

α (deg.)

90.000

β (deg.)

105.951

γ (deg.)

90.000

Volume (Å3)

242.883

Density (g/cm3)

8.441

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

69.1 meV/atom

Formation energy above hull

69.1 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

25.82 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

0.49 MJ/m3 (= 0.74 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.06 MJ/m3 (= -0.09 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.55 MJ/m3 (= -0.83 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 0.150860 0.349140 0.050920 -0.02 . .
2 N 4c 0.849140 0.349140 0.949080 -0.02 . .
3 N 4c 0.650860 0.849140 0.050920 -0.02 . .
4 N 4c 0.349140 0.849140 0.949080 -0.02 . .
5 Co 4c 0.197430 0.178170 0.409360 1.40 . .
6 Co 4c 0.802570 0.178170 0.590640 1.40 . .
7 Co 4c 0.697430 0.678170 0.409360 1.40 . .
8 Co 4c 0.302570 0.678170 0.590640 1.40 . .
9 Co 2b 0.000000 0.005220 0.500000 1.75 . .
10 Co 2b 0.500000 0.505220 0.500000 1.75 . .
11 Co 4c 0.405510 0.021730 0.312960 1.47 . .
12 Co 4c 0.594490 0.021730 0.687040 1.47 . .
13 Co 4c 0.905510 0.521730 0.312960 1.47 . .
14 Co 4c 0.094490 0.521730 0.687040 1.47 . .
15 Co 4c 0.196840 0.015590 0.888310 0.75 . .
16 Co 4c 0.803160 0.015590 0.111690 0.75 . .
17 Co 4c 0.696840 0.515590 0.888310 0.75 . .
18 Co 4c 0.303160 0.515590 0.111690 0.75 . .
19 Co 4c 0.398090 0.191680 0.782820 1.41 . .
20 Co 4c 0.601910 0.191680 0.217180 1.41 . .
21 Co 4c 0.898090 0.691680 0.782820 1.41 . .
22 Co 4c 0.101910 0.691680 0.217180 1.41 . .
23 Co 2a 0.000000 0.168810 0.000000 0.89 . .
24 Co 2a 0.500000 0.668810 0.000000 0.89 . .
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 3.35 .
1 N 4c 3 N 4c 6.14 .
1 N 4c 4 N 4c 3.32 .
1 N 4c 5 Co 4c 1.87 .
1 N 4c 6 Co 4c 4.08 .
1 N 4c 7 Co 4c 5.49 .
1 N 4c 8 Co 4c 3.12 .
1 N 4c 9 Co 2b 3.19 .
1 N 4c 10 Co 2b 4.06 .
1 N 4c 11 Co 4c 3.20 .
1 N 4c 12 Co 4c 5.39 .
1 N 4c 13 Co 4c 3.49 .
1 N 4c 14 Co 4c 1.90 .
1 N 4c 15 Co 4c 1.84 .
1 N 4c 16 Co 4c 4.34 .
1 N 4c 17 Co 4c 5.09 .
1 N 4c 18 Co 4c 1.84 .
1 N 4c 19 Co 4c 3.51 .
1 N 4c 20 Co 4c 5.05 .
1 N 4c 21 Co 4c 3.22 .
1 N 4c 22 Co 4c 1.89 .
1 N 4c 23 Co 2a 1.86 .
1 N 4c 24 Co 2a 4.32 .
2 N 4c 3 N 4c 3.32 .
2 N 4c 4 N 4c 6.14 .
2 N 4c 5 Co 4c 4.08 .
2 N 4c 6 Co 4c 1.87 .
2 N 4c 7 Co 4c 3.12 .
2 N 4c 8 Co 4c 5.49 .
2 N 4c 9 Co 2b 3.19 .
2 N 4c 10 Co 2b 4.06 .
2 N 4c 11 Co 4c 5.39 .
2 N 4c 12 Co 4c 3.20 .
2 N 4c 13 Co 4c 1.90 .
2 N 4c 14 Co 4c 3.49 .
2 N 4c 15 Co 4c 4.34 .
2 N 4c 16 Co 4c 1.84 .
2 N 4c 17 Co 4c 1.84 .
2 N 4c 18 Co 4c 5.09 .
2 N 4c 19 Co 4c 5.05 .
2 N 4c 20 Co 4c 3.51 .
2 N 4c 21 Co 4c 1.89 .
2 N 4c 22 Co 4c 3.22 .
2 N 4c 23 Co 2a 1.86 .
2 N 4c 24 Co 2a 4.32 .
3 N 4c 4 N 4c 3.35 .
3 N 4c 5 Co 4c 5.49 .
3 N 4c 6 Co 4c 3.12 .
3 N 4c 7 Co 4c 1.87 .
3 N 4c 8 Co 4c 4.08 .
3 N 4c 9 Co 2b 4.06 .
3 N 4c 10 Co 2b 3.19 .
3 N 4c 11 Co 4c 3.49 .
3 N 4c 12 Co 4c 1.90 .
3 N 4c 13 Co 4c 3.20 .
3 N 4c 14 Co 4c 5.39 .
3 N 4c 15 Co 4c 5.09 .
3 N 4c 16 Co 4c 1.84 .
3 N 4c 17 Co 4c 1.84 .
3 N 4c 18 Co 4c 4.34 .
3 N 4c 19 Co 4c 3.22 .
3 N 4c 20 Co 4c 1.89 .
3 N 4c 21 Co 4c 3.51 .
3 N 4c 22 Co 4c 5.05 .
3 N 4c 23 Co 2a 4.32 .
3 N 4c 24 Co 2a 1.86 .
4 N 4c 5 Co 4c 3.12 .
4 N 4c 6 Co 4c 5.49 .
4 N 4c 7 Co 4c 4.08 .
4 N 4c 8 Co 4c 1.87 .
4 N 4c 9 Co 2b 4.06 .
4 N 4c 10 Co 2b 3.19 .
4 N 4c 11 Co 4c 1.90 .
4 N 4c 12 Co 4c 3.49 .
4 N 4c 13 Co 4c 5.39 .
4 N 4c 14 Co 4c 3.20 .
4 N 4c 15 Co 4c 1.84 .
4 N 4c 16 Co 4c 5.09 .
4 N 4c 17 Co 4c 4.34 .
4 N 4c 18 Co 4c 1.84 .
4 N 4c 19 Co 4c 1.89 .
4 N 4c 20 Co 4c 3.22 .
4 N 4c 21 Co 4c 5.05 .
4 N 4c 22 Co 4c 3.51 .
4 N 4c 23 Co 2a 4.32 .
4 N 4c 24 Co 2a 1.86 .
5 Co 4c 6 Co 4c 4.84 .
5 Co 4c 7 Co 4c 6.14 .
5 Co 4c 8 Co 4c 2.58 .
5 Co 4c 9 Co 2b 2.54 .
5 Co 4c 10 Co 2b 3.67 .
5 Co 4c 11 Co 4c 2.65 .
5 Co 4c 12 Co 4c 4.43 .
5 Co 4c 13 Co 4c 3.59 .
5 Co 4c 14 Co 4c 2.55 .
5 Co 4c 15 Co 4c 2.48 .
5 Co 4c 16 Co 4c 4.41 .
5 Co 4c 17 Co 4c 5.76 .
5 Co 4c 18 Co 4c 2.62 .
5 Co 4c 19 Co 4c 2.52 .
5 Co 4c 20 Co 4c 4.98 .
5 Co 4c 21 Co 4c 4.50 .
5 Co 4c 22 Co 4c 2.50 .
5 Co 4c 23 Co 2a 2.59 .
5 Co 4c 24 Co 2a 4.45 .
6 Co 4c 7 Co 4c 2.58 .
6 Co 4c 8 Co 4c 6.14 .
6 Co 4c 9 Co 2b 2.54 .
6 Co 4c 10 Co 2b 3.67 .
6 Co 4c 11 Co 4c 4.43 .
6 Co 4c 12 Co 4c 2.65 .
6 Co 4c 13 Co 4c 2.55 .
6 Co 4c 14 Co 4c 3.59 .
6 Co 4c 15 Co 4c 4.41 .
6 Co 4c 16 Co 4c 2.48 .
6 Co 4c 17 Co 4c 2.62 .
6 Co 4c 18 Co 4c 5.76 .
6 Co 4c 19 Co 4c 4.98 .
6 Co 4c 20 Co 4c 2.52 .
6 Co 4c 21 Co 4c 2.50 .
6 Co 4c 22 Co 4c 4.50 .
6 Co 4c 23 Co 2a 2.59 .
6 Co 4c 24 Co 2a 4.45 .
7 Co 4c 8 Co 4c 4.84 .
7 Co 4c 9 Co 2b 3.67 .
7 Co 4c 10 Co 2b 2.54 .
7 Co 4c 11 Co 4c 3.59 .
7 Co 4c 12 Co 4c 2.55 .
7 Co 4c 13 Co 4c 2.65 .
7 Co 4c 14 Co 4c 4.43 .
7 Co 4c 15 Co 4c 5.76 .
7 Co 4c 16 Co 4c 2.62 .
7 Co 4c 17 Co 4c 2.48 .
7 Co 4c 18 Co 4c 4.41 .
7 Co 4c 19 Co 4c 4.50 .
7 Co 4c 20 Co 4c 2.50 .
7 Co 4c 21 Co 4c 2.52 .
7 Co 4c 22 Co 4c 4.98 .
7 Co 4c 23 Co 2a 4.45 .
7 Co 4c 24 Co 2a 2.59 .
8 Co 4c 9 Co 2b 3.67 .
8 Co 4c 10 Co 2b 2.54 .
8 Co 4c 11 Co 4c 2.55 .
8 Co 4c 12 Co 4c 3.59 .
8 Co 4c 13 Co 4c 4.43 .
8 Co 4c 14 Co 4c 2.65 .
8 Co 4c 15 Co 4c 2.62 .
8 Co 4c 16 Co 4c 5.76 .
8 Co 4c 17 Co 4c 4.41 .
8 Co 4c 18 Co 4c 2.48 .
8 Co 4c 19 Co 4c 2.50 .
8 Co 4c 20 Co 4c 4.50 .
8 Co 4c 21 Co 4c 4.98 .
8 Co 4c 22 Co 4c 2.52 .
8 Co 4c 23 Co 2a 4.45 .
8 Co 4c 24 Co 2a 2.59 .
9 Co 2b 10 Co 2b 6.14 .
9 Co 2b 11 Co 4c 4.98 .
9 Co 2b 12 Co 4c 4.98 .
9 Co 2b 13 Co 4c 2.48 .
9 Co 2b 14 Co 4c 2.48 .
9 Co 2b 15 Co 4c 2.53 .
9 Co 2b 16 Co 4c 2.53 .
9 Co 2b 17 Co 4c 4.49 .
9 Co 2b 18 Co 4c 4.49 .
9 Co 2b 19 Co 4c 4.46 .
9 Co 2b 20 Co 4c 4.46 .
9 Co 2b 21 Co 4c 2.48 .
9 Co 2b 22 Co 4c 2.48 .
9 Co 2b 23 Co 2a 2.58 .
9 Co 2b 24 Co 2a 5.78 .
10 Co 2b 11 Co 4c 2.48 .
10 Co 2b 12 Co 4c 2.48 .
10 Co 2b 13 Co 4c 4.98 .
10 Co 2b 14 Co 4c 4.98 .
10 Co 2b 15 Co 4c 4.49 .
10 Co 2b 16 Co 4c 4.49 .
10 Co 2b 17 Co 4c 2.53 .
10 Co 2b 18 Co 4c 2.53 .
10 Co 2b 19 Co 4c 2.48 .
10 Co 2b 20 Co 4c 2.48 .
10 Co 2b 21 Co 4c 4.46 .
10 Co 2b 22 Co 4c 4.46 .
10 Co 2b 23 Co 2a 5.78 .
10 Co 2b 24 Co 2a 2.58 .
11 Co 4c 12 Co 4c 2.43 .
11 Co 4c 13 Co 4c 6.14 .
11 Co 4c 14 Co 4c 4.60 .
11 Co 4c 15 Co 4c 2.71 .
11 Co 4c 16 Co 4c 4.92 .
11 Co 4c 17 Co 4c 4.34 .
11 Co 4c 18 Co 4c 2.57 .
11 Co 4c 19 Co 4c 2.47 .
11 Co 4c 20 Co 4c 2.54 .
11 Co 4c 21 Co 4c 5.67 .
11 Co 4c 22 Co 4c 3.68 .
11 Co 4c 23 Co 2a 4.52 .
11 Co 4c 24 Co 2a 2.64 .
12 Co 4c 13 Co 4c 4.60 .
12 Co 4c 14 Co 4c 6.14 .
12 Co 4c 15 Co 4c 4.92 .
12 Co 4c 16 Co 4c 2.71 .
12 Co 4c 17 Co 4c 2.57 .
12 Co 4c 18 Co 4c 4.34 .
12 Co 4c 19 Co 4c 2.54 .
12 Co 4c 20 Co 4c 2.47 .
12 Co 4c 21 Co 4c 3.68 .
12 Co 4c 22 Co 4c 5.67 .
12 Co 4c 23 Co 2a 4.52 .
12 Co 4c 24 Co 2a 2.64 .
13 Co 4c 14 Co 4c 2.43 .
13 Co 4c 15 Co 4c 4.34 .
13 Co 4c 16 Co 4c 2.57 .
13 Co 4c 17 Co 4c 2.71 .
13 Co 4c 18 Co 4c 4.92 .
13 Co 4c 19 Co 4c 5.67 .
13 Co 4c 20 Co 4c 3.68 .
13 Co 4c 21 Co 4c 2.47 .
13 Co 4c 22 Co 4c 2.54 .
13 Co 4c 23 Co 2a 2.64 .
13 Co 4c 24 Co 2a 4.52 .
14 Co 4c 15 Co 4c 2.57 .
14 Co 4c 16 Co 4c 4.34 .
14 Co 4c 17 Co 4c 4.92 .
14 Co 4c 18 Co 4c 2.71 .
14 Co 4c 19 Co 4c 3.68 .
14 Co 4c 20 Co 4c 5.67 .
14 Co 4c 21 Co 4c 2.54 .
14 Co 4c 22 Co 4c 2.47 .
14 Co 4c 23 Co 2a 2.64 .
14 Co 4c 24 Co 2a 4.52 .
15 Co 4c 16 Co 4c 4.93 .
15 Co 4c 17 Co 4c 6.14 .
15 Co 4c 18 Co 4c 2.64 .
15 Co 4c 19 Co 4c 2.62 .
15 Co 4c 20 Co 4c 4.54 .
15 Co 4c 21 Co 4c 3.62 .
15 Co 4c 22 Co 4c 2.62 .
15 Co 4c 23 Co 2a 2.56 .
15 Co 4c 24 Co 2a 3.70 .
16 Co 4c 17 Co 4c 2.64 .
16 Co 4c 18 Co 4c 6.14 .
16 Co 4c 19 Co 4c 4.54 .
16 Co 4c 20 Co 4c 2.62 .
16 Co 4c 21 Co 4c 2.62 .
16 Co 4c 22 Co 4c 3.62 .
16 Co 4c 23 Co 2a 2.56 .
16 Co 4c 24 Co 2a 3.70 .
17 Co 4c 18 Co 4c 4.93 .
17 Co 4c 19 Co 4c 3.62 .
17 Co 4c 20 Co 4c 2.62 .
17 Co 4c 21 Co 4c 2.62 .
17 Co 4c 22 Co 4c 4.54 .
17 Co 4c 23 Co 2a 3.70 .
17 Co 4c 24 Co 2a 2.56 .
18 Co 4c 19 Co 4c 2.62 .
18 Co 4c 20 Co 4c 3.62 .
18 Co 4c 21 Co 4c 4.54 .
18 Co 4c 22 Co 4c 2.62 .
18 Co 4c 23 Co 2a 3.70 .
18 Co 4c 24 Co 2a 2.56 .
19 Co 4c 20 Co 4c 2.70 .
19 Co 4c 21 Co 4c 6.14 .
19 Co 4c 22 Co 4c 4.37 .
19 Co 4c 23 Co 2a 4.96 .
19 Co 4c 24 Co 2a 2.52 .
20 Co 4c 21 Co 4c 4.37 .
20 Co 4c 22 Co 4c 6.14 .
20 Co 4c 23 Co 2a 4.96 .
20 Co 4c 24 Co 2a 2.52 .
21 Co 4c 22 Co 4c 2.70 .
21 Co 4c 23 Co 2a 2.52 .
21 Co 4c 24 Co 2a 4.96 .
22 Co 4c 23 Co 2a 2.52 .
22 Co 4c 24 Co 2a 4.96 .
23 Co 2a 24 Co 2a 6.14 .
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

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