Material:

Co5N

ID:

MMD-130

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

15

Hermann-Mauguin

C2/c

Hall

-C 2yc

Point group

2/m

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

4

Structure search

AGA search

Lattice parameters:

a (Å)

4.4920

b (Å)

12.8729

c (Å)

4.4818

α (deg.)

90.000

β (deg.)

109.413

γ (deg.)

90.000

Volume (Å3)

244.424

Density (g/cm3)

8.388

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

71.5 meV/atom

Formation energy above hull

71.5 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

28.27 μB/cell

Averaged magnetic moment

1.18 μB/atom

Magnetic polarization, Js = μ0Ms

1.35 T (= 1074.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.29 MJ/m3 (= 0.44 meV/cell)

Magnetic anisotropy constant, Kb-c

1.33 MJ/m3 (= 2.03 meV/cell)

Magnetic anisotropy constant, Kb-a

1.04 MJ/m3 (= 1.59 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.45

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4e -0.000000 0.854670 0.250000 0.03 . .
2 N 4e 0.000000 0.145330 0.750000 0.03 . .
3 N 4e 0.500000 0.354670 0.250000 0.03 . .
4 N 4e 0.500000 0.645330 0.750000 0.03 . .
5 Co 4c 0.250000 0.250000 0.000000 1.19 . .
6 Co 4c 0.750000 0.750000 0.000000 1.19 . .
7 Co 4c 0.750000 0.250000 0.500000 1.19 . .
8 Co 4c 0.250000 0.750000 0.500000 1.19 . .
9 Co 8f 0.768900 0.452460 0.510780 1.37 . .
10 Co 8f 0.231100 0.547540 0.489220 1.37 . .
11 Co 8f 0.231100 0.452460 0.989220 1.37 . .
12 Co 8f 0.768900 0.547540 0.010780 1.37 . .
13 Co 8f 0.268900 0.952460 0.510780 1.37 . .
14 Co 8f 0.731100 0.047540 0.489220 1.37 . .
15 Co 8f 0.731100 0.952460 0.989220 1.37 . .
16 Co 8f 0.268900 0.047540 0.010780 1.37 . .
17 Co 8f 0.745810 0.145630 0.005770 1.49 . .
18 Co 8f 0.254190 0.854370 0.994230 1.49 . .
19 Co 8f 0.254190 0.145630 0.494230 1.49 . .
20 Co 8f 0.745810 0.854370 0.505770 1.49 . .
21 Co 8f 0.245810 0.645630 0.005770 1.49 . .
22 Co 8f 0.754190 0.354370 0.994230 1.49 . .
23 Co 8f 0.754190 0.645630 0.494230 1.49 . .
24 Co 8f 0.245810 0.354370 0.505770 1.49 . .
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 4e 2 N 4e 4.36 .
1 N 4e 3 N 4e 6.82 .
1 N 4e 4 N 4e 3.74 .
1 N 4e 5 Co 4c 5.41 .
1 N 4e 6 Co 4c 1.87 .
1 N 4e 7 Co 4c 5.41 .
1 N 4e 8 Co 4c 1.87 .
1 N 4e 9 Co 8f 5.48 .
1 N 4e 10 Co 8f 4.14 .
1 N 4e 11 Co 8f 5.48 .
1 N 4e 12 Co 8f 4.14 .
1 N 4e 13 Co 8f 1.86 .
1 N 4e 14 Co 8f 3.10 .
1 N 4e 15 Co 8f 1.86 .
1 N 4e 16 Co 8f 3.10 .
1 N 4e 17 Co 8f 3.96 .
1 N 4e 18 Co 8f 1.87 .
1 N 4e 19 Co 8f 3.96 .
1 N 4e 20 Co 8f 1.87 .
1 N 4e 21 Co 8f 3.23 .
1 N 4e 22 Co 8f 6.56 .
1 N 4e 23 Co 8f 3.23 .
1 N 4e 24 Co 8f 6.56 .
2 N 4e 3 N 4e 3.74 .
2 N 4e 4 N 4e 6.82 .
2 N 4e 5 Co 4c 1.87 .
2 N 4e 6 Co 4c 5.41 .
2 N 4e 7 Co 4c 1.87 .
2 N 4e 8 Co 4c 5.41 .
2 N 4e 9 Co 8f 4.14 .
2 N 4e 10 Co 8f 5.48 .
2 N 4e 11 Co 8f 4.14 .
2 N 4e 12 Co 8f 5.48 .
2 N 4e 13 Co 8f 3.10 .
2 N 4e 14 Co 8f 1.86 .
2 N 4e 15 Co 8f 3.10 .
2 N 4e 16 Co 8f 1.86 .
2 N 4e 17 Co 8f 1.87 .
2 N 4e 18 Co 8f 3.96 .
2 N 4e 19 Co 8f 1.87 .
2 N 4e 20 Co 8f 3.96 .
2 N 4e 21 Co 8f 6.56 .
2 N 4e 22 Co 8f 3.23 .
2 N 4e 23 Co 8f 6.56 .
2 N 4e 24 Co 8f 3.23 .
3 N 4e 4 N 4e 4.36 .
3 N 4e 5 Co 4c 1.87 .
3 N 4e 6 Co 4c 5.41 .
3 N 4e 7 Co 4c 1.87 .
3 N 4e 8 Co 4c 5.41 .
3 N 4e 9 Co 8f 1.86 .
3 N 4e 10 Co 8f 3.10 .
3 N 4e 11 Co 8f 1.86 .
3 N 4e 12 Co 8f 3.10 .
3 N 4e 13 Co 8f 5.48 .
3 N 4e 14 Co 8f 4.14 .
3 N 4e 15 Co 8f 5.48 .
3 N 4e 16 Co 8f 4.14 .
3 N 4e 17 Co 8f 3.23 .
3 N 4e 18 Co 8f 6.56 .
3 N 4e 19 Co 8f 3.23 .
3 N 4e 20 Co 8f 6.56 .
3 N 4e 21 Co 8f 3.96 .
3 N 4e 22 Co 8f 1.87 .
3 N 4e 23 Co 8f 3.96 .
3 N 4e 24 Co 8f 1.87 .
4 N 4e 5 Co 4c 5.41 .
4 N 4e 6 Co 4c 1.87 .
4 N 4e 7 Co 4c 5.41 .
4 N 4e 8 Co 4c 1.87 .
4 N 4e 9 Co 8f 3.10 .
4 N 4e 10 Co 8f 1.86 .
4 N 4e 11 Co 8f 3.10 .
4 N 4e 12 Co 8f 1.86 .
4 N 4e 13 Co 8f 4.14 .
4 N 4e 14 Co 8f 5.48 .
4 N 4e 15 Co 8f 4.14 .
4 N 4e 16 Co 8f 5.48 .
4 N 4e 17 Co 8f 6.56 .
4 N 4e 18 Co 8f 3.23 .
4 N 4e 19 Co 8f 6.56 .
4 N 4e 20 Co 8f 3.23 .
4 N 4e 21 Co 8f 1.87 .
4 N 4e 22 Co 8f 3.96 .
4 N 4e 23 Co 8f 1.87 .
4 N 4e 24 Co 8f 3.96 .
5 Co 4c 6 Co 4c 6.82 .
5 Co 4c 7 Co 4c 2.59 .
5 Co 4c 8 Co 4c 6.82 .
5 Co 4c 9 Co 8f 3.62 .
5 Co 4c 10 Co 8f 4.43 .
5 Co 4c 11 Co 8f 2.61 .
5 Co 4c 12 Co 8f 4.41 .
5 Co 4c 13 Co 8f 4.43 .
5 Co 4c 14 Co 8f 3.62 .
5 Co 4c 15 Co 8f 4.41 .
5 Co 4c 16 Co 8f 2.61 .
5 Co 4c 17 Co 8f 2.59 .
5 Co 4c 18 Co 8f 5.09 .
5 Co 4c 19 Co 8f 2.59 .
5 Co 4c 20 Co 8f 5.71 .
5 Co 4c 21 Co 8f 5.09 .
5 Co 4c 22 Co 8f 2.59 .
5 Co 4c 23 Co 8f 5.71 .
5 Co 4c 24 Co 8f 2.59 .
6 Co 4c 7 Co 4c 6.82 .
6 Co 4c 8 Co 4c 2.59 .
6 Co 4c 9 Co 8f 4.43 .
6 Co 4c 10 Co 8f 3.62 .
6 Co 4c 11 Co 8f 4.41 .
6 Co 4c 12 Co 8f 2.61 .
6 Co 4c 13 Co 8f 3.62 .
6 Co 4c 14 Co 8f 4.43 .
6 Co 4c 15 Co 8f 2.61 .
6 Co 4c 16 Co 8f 4.41 .
6 Co 4c 17 Co 8f 5.09 .
6 Co 4c 18 Co 8f 2.59 .
6 Co 4c 19 Co 8f 5.71 .
6 Co 4c 20 Co 8f 2.59 .
6 Co 4c 21 Co 8f 2.59 .
6 Co 4c 22 Co 8f 5.09 .
6 Co 4c 23 Co 8f 2.59 .
6 Co 4c 24 Co 8f 5.71 .
7 Co 4c 8 Co 4c 6.82 .
7 Co 4c 9 Co 8f 2.61 .
7 Co 4c 10 Co 8f 4.41 .
7 Co 4c 11 Co 8f 3.62 .
7 Co 4c 12 Co 8f 4.43 .
7 Co 4c 13 Co 8f 4.41 .
7 Co 4c 14 Co 8f 2.61 .
7 Co 4c 15 Co 8f 4.43 .
7 Co 4c 16 Co 8f 3.62 .
7 Co 4c 17 Co 8f 2.59 .
7 Co 4c 18 Co 8f 5.71 .
7 Co 4c 19 Co 8f 2.59 .
7 Co 4c 20 Co 8f 5.09 .
7 Co 4c 21 Co 8f 5.71 .
7 Co 4c 22 Co 8f 2.59 .
7 Co 4c 23 Co 8f 5.09 .
7 Co 4c 24 Co 8f 2.59 .
8 Co 4c 9 Co 8f 4.41 .
8 Co 4c 10 Co 8f 2.61 .
8 Co 4c 11 Co 8f 4.43 .
8 Co 4c 12 Co 8f 3.62 .
8 Co 4c 13 Co 8f 2.61 .
8 Co 4c 14 Co 8f 4.41 .
8 Co 4c 15 Co 8f 3.62 .
8 Co 4c 16 Co 8f 4.43 .
8 Co 4c 17 Co 8f 5.71 .
8 Co 4c 18 Co 8f 2.59 .
8 Co 4c 19 Co 8f 5.09 .
8 Co 4c 20 Co 8f 2.59 .
8 Co 4c 21 Co 8f 2.59 .
8 Co 4c 22 Co 8f 5.71 .
8 Co 4c 23 Co 8f 2.59 .
8 Co 4c 24 Co 8f 5.09 .
9 Co 8f 10 Co 8f 2.44 .
9 Co 8f 11 Co 8f 2.44 .
9 Co 8f 12 Co 8f 2.55 .
9 Co 8f 13 Co 8f 6.82 .
9 Co 8f 14 Co 8f 5.22 .
9 Co 8f 15 Co 8f 6.80 .
9 Co 8f 16 Co 8f 5.82 .
9 Co 8f 17 Co 8f 4.54 .
9 Co 8f 18 Co 8f 5.75 .
9 Co 8f 19 Co 8f 4.52 .
9 Co 8f 20 Co 8f 5.17 .
9 Co 8f 21 Co 8f 3.54 .
9 Co 8f 22 Co 8f 2.53 .
9 Co 8f 23 Co 8f 2.49 .
9 Co 8f 24 Co 8f 2.49 .
10 Co 8f 11 Co 8f 2.55 .
10 Co 8f 12 Co 8f 2.44 .
10 Co 8f 13 Co 8f 5.22 .
10 Co 8f 14 Co 8f 6.82 .
10 Co 8f 15 Co 8f 5.82 .
10 Co 8f 16 Co 8f 6.80 .
10 Co 8f 17 Co 8f 5.75 .
10 Co 8f 18 Co 8f 4.54 .
10 Co 8f 19 Co 8f 5.17 .
10 Co 8f 20 Co 8f 4.52 .
10 Co 8f 21 Co 8f 2.53 .
10 Co 8f 22 Co 8f 3.54 .
10 Co 8f 23 Co 8f 2.49 .
10 Co 8f 24 Co 8f 2.49 .
11 Co 8f 12 Co 8f 2.44 .
11 Co 8f 13 Co 8f 6.80 .
11 Co 8f 14 Co 8f 5.82 .
11 Co 8f 15 Co 8f 6.82 .
11 Co 8f 16 Co 8f 5.22 .
11 Co 8f 17 Co 8f 4.52 .
11 Co 8f 18 Co 8f 5.17 .
11 Co 8f 19 Co 8f 4.54 .
11 Co 8f 20 Co 8f 5.75 .
11 Co 8f 21 Co 8f 2.49 .
11 Co 8f 22 Co 8f 2.49 .
11 Co 8f 23 Co 8f 3.54 .
11 Co 8f 24 Co 8f 2.53 .
12 Co 8f 13 Co 8f 5.82 .
12 Co 8f 14 Co 8f 6.80 .
12 Co 8f 15 Co 8f 5.22 .
12 Co 8f 16 Co 8f 6.82 .
12 Co 8f 17 Co 8f 5.17 .
12 Co 8f 18 Co 8f 4.52 .
12 Co 8f 19 Co 8f 5.75 .
12 Co 8f 20 Co 8f 4.54 .
12 Co 8f 21 Co 8f 2.49 .
12 Co 8f 22 Co 8f 2.49 .
12 Co 8f 23 Co 8f 2.53 .
12 Co 8f 24 Co 8f 3.54 .
13 Co 8f 14 Co 8f 2.44 .
13 Co 8f 15 Co 8f 2.44 .
13 Co 8f 16 Co 8f 2.55 .
13 Co 8f 17 Co 8f 3.54 .
13 Co 8f 18 Co 8f 2.53 .
13 Co 8f 19 Co 8f 2.49 .
13 Co 8f 20 Co 8f 2.49 .
13 Co 8f 21 Co 8f 4.54 .
13 Co 8f 22 Co 8f 5.75 .
13 Co 8f 23 Co 8f 4.52 .
13 Co 8f 24 Co 8f 5.17 .
14 Co 8f 15 Co 8f 2.55 .
14 Co 8f 16 Co 8f 2.44 .
14 Co 8f 17 Co 8f 2.53 .
14 Co 8f 18 Co 8f 3.54 .
14 Co 8f 19 Co 8f 2.49 .
14 Co 8f 20 Co 8f 2.49 .
14 Co 8f 21 Co 8f 5.75 .
14 Co 8f 22 Co 8f 4.54 .
14 Co 8f 23 Co 8f 5.17 .
14 Co 8f 24 Co 8f 4.52 .
15 Co 8f 16 Co 8f 2.44 .
15 Co 8f 17 Co 8f 2.49 .
15 Co 8f 18 Co 8f 2.49 .
15 Co 8f 19 Co 8f 3.54 .
15 Co 8f 20 Co 8f 2.53 .
15 Co 8f 21 Co 8f 4.52 .
15 Co 8f 22 Co 8f 5.17 .
15 Co 8f 23 Co 8f 4.54 .
15 Co 8f 24 Co 8f 5.75 .
16 Co 8f 17 Co 8f 2.49 .
16 Co 8f 18 Co 8f 2.49 .
16 Co 8f 19 Co 8f 2.53 .
16 Co 8f 20 Co 8f 3.54 .
16 Co 8f 21 Co 8f 5.17 .
16 Co 8f 22 Co 8f 4.52 .
16 Co 8f 23 Co 8f 5.75 .
16 Co 8f 24 Co 8f 4.54 .
17 Co 8f 18 Co 8f 4.34 .
17 Co 8f 19 Co 8f 2.59 .
17 Co 8f 20 Co 8f 4.37 .
17 Co 8f 21 Co 8f 6.82 .
17 Co 8f 22 Co 8f 2.69 .
17 Co 8f 23 Co 8f 6.79 .
17 Co 8f 24 Co 8f 3.73 .
18 Co 8f 19 Co 8f 4.37 .
18 Co 8f 20 Co 8f 2.59 .
18 Co 8f 21 Co 8f 2.69 .
18 Co 8f 22 Co 8f 6.82 .
18 Co 8f 23 Co 8f 3.73 .
18 Co 8f 24 Co 8f 6.79 .
19 Co 8f 20 Co 8f 4.34 .
19 Co 8f 21 Co 8f 6.79 .
19 Co 8f 22 Co 8f 3.73 .
19 Co 8f 23 Co 8f 6.82 .
19 Co 8f 24 Co 8f 2.69 .
20 Co 8f 21 Co 8f 3.73 .
20 Co 8f 22 Co 8f 6.79 .
20 Co 8f 23 Co 8f 2.69 .
20 Co 8f 24 Co 8f 6.82 .
21 Co 8f 22 Co 8f 4.34 .
21 Co 8f 23 Co 8f 2.59 .
21 Co 8f 24 Co 8f 4.37 .
22 Co 8f 23 Co 8f 4.37 .
22 Co 8f 24 Co 8f 2.59 .
23 Co 8f 24 Co 8f 4.34 .
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) = (12, 4, 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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