Material:

Co8N

ID:

MMD-242

Explore database:

Compounds with the same formula: Co8N (35 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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Co8N

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

4

Structure search

AGA search

Lattice parameters:

a (Å)

8.2242

b (Å)

5.1338

c (Å)

6.0498

α (deg.)

90.000

β (deg.)

47.373

γ (deg.)

90.000

Volume (Å3)

187.939

Density (g/cm3)

8.579

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

41.7 meV/atom

Formation energy above hull

41.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co8N

35 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

24.38 μB/cell

Averaged magnetic moment

1.35 μB/atom

Magnetic polarization, Js = μ0Ms

1.51 T (= 1201.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.01 MJ/m3 (= -0.01 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.12 MJ/m3 (= -0.14 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.12 MJ/m3 (= -0.14 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.06

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2d -0.000000 0.500000 0.500000 0.02 . .
2 N 2d 0.500000 0.000000 0.500000 0.02 . .
3 Co 8j 0.460950 0.261260 0.323650 1.43 . .
4 Co 8j 0.539050 0.738740 0.676350 1.43 . .
5 Co 8j 0.539050 0.261260 0.676350 1.43 . .
6 Co 8j 0.460950 0.738740 0.323650 1.43 . .
7 Co 8j 0.960950 0.761260 0.323650 1.43 . .
8 Co 8j 0.039050 0.238740 0.676350 1.43 . .
9 Co 8j 0.039050 0.761260 0.676350 1.43 . .
10 Co 8j 0.960950 0.238740 0.323650 1.43 . .
11 Co 4i 0.297540 0.000000 0.163840 1.82 . .
12 Co 4i 0.702460 0.000000 0.836160 1.82 . .
13 Co 4i 0.797540 0.500000 0.163840 1.82 . .
14 Co 4i 0.202460 0.500000 0.836160 1.82 . .
15 Co 4i 0.801460 0.000000 0.149780 1.34 . .
16 Co 4i 0.198540 0.000000 0.850220 1.34 . .
17 Co 4i 0.301460 0.500000 0.149780 1.34 . .
18 Co 4i 0.698540 0.500000 0.850220 1.34 . .
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 2d 2 N 2d 4.85 .
1 N 2d 3 Co 8j 3.40 .
1 N 2d 4 Co 8j 3.40 .
1 N 2d 5 Co 8j 3.40 .
1 N 2d 6 Co 8j 3.40 .
1 N 2d 7 Co 8j 1.87 .
1 N 2d 8 Co 8j 1.87 .
1 N 2d 9 Co 8j 1.87 .
1 N 2d 10 Co 8j 1.87 .
1 N 2d 11 Co 4i 3.16 .
1 N 2d 12 Co 4i 3.16 .
1 N 2d 13 Co 4i 3.14 .
1 N 2d 14 Co 4i 3.14 .
1 N 2d 15 Co 4i 4.00 .
1 N 2d 16 Co 4i 4.00 .
1 N 2d 17 Co 4i 1.88 .
1 N 2d 18 Co 4i 1.88 .
2 N 2d 3 Co 8j 1.87 .
2 N 2d 4 Co 8j 1.87 .
2 N 2d 5 Co 8j 1.87 .
2 N 2d 6 Co 8j 1.87 .
2 N 2d 7 Co 8j 3.40 .
2 N 2d 8 Co 8j 3.40 .
2 N 2d 9 Co 8j 3.40 .
2 N 2d 10 Co 8j 3.40 .
2 N 2d 11 Co 4i 3.14 .
2 N 2d 12 Co 4i 3.14 .
2 N 2d 13 Co 4i 3.16 .
2 N 2d 14 Co 4i 3.16 .
2 N 2d 15 Co 4i 1.88 .
2 N 2d 16 Co 4i 1.88 .
2 N 2d 17 Co 4i 4.00 .
2 N 2d 18 Co 4i 4.00 .
3 Co 8j 4 Co 8j 3.58 .
3 Co 8j 5 Co 8j 2.61 .
3 Co 8j 6 Co 8j 2.45 .
3 Co 8j 7 Co 8j 4.85 .
3 Co 8j 8 Co 8j 2.56 .
3 Co 8j 9 Co 8j 3.63 .
3 Co 8j 10 Co 8j 4.11 .
3 Co 8j 11 Co 4i 2.51 .
3 Co 8j 12 Co 4i 2.55 .
3 Co 8j 13 Co 4i 2.54 .
3 Co 8j 14 Co 4i 2.59 .
3 Co 8j 15 Co 4i 2.60 .
3 Co 8j 16 Co 4i 2.70 .
3 Co 8j 17 Co 4i 2.49 .
3 Co 8j 18 Co 4i 2.44 .
4 Co 8j 5 Co 8j 2.45 .
4 Co 8j 6 Co 8j 2.61 .
4 Co 8j 7 Co 8j 2.56 .
4 Co 8j 8 Co 8j 4.85 .
4 Co 8j 9 Co 8j 4.11 .
4 Co 8j 10 Co 8j 3.63 .
4 Co 8j 11 Co 4i 2.55 .
4 Co 8j 12 Co 4i 2.51 .
4 Co 8j 13 Co 4i 2.59 .
4 Co 8j 14 Co 4i 2.54 .
4 Co 8j 15 Co 4i 2.70 .
4 Co 8j 16 Co 4i 2.60 .
4 Co 8j 17 Co 4i 2.44 .
4 Co 8j 18 Co 4i 2.49 .
5 Co 8j 6 Co 8j 3.58 .
5 Co 8j 7 Co 8j 3.63 .
5 Co 8j 8 Co 8j 4.11 .
5 Co 8j 9 Co 8j 4.85 .
5 Co 8j 10 Co 8j 2.56 .
5 Co 8j 11 Co 4i 2.55 .
5 Co 8j 12 Co 4i 2.51 .
5 Co 8j 13 Co 4i 2.59 .
5 Co 8j 14 Co 4i 2.54 .
5 Co 8j 15 Co 4i 2.70 .
5 Co 8j 16 Co 4i 2.60 .
5 Co 8j 17 Co 4i 2.44 .
5 Co 8j 18 Co 4i 2.49 .
6 Co 8j 7 Co 8j 4.11 .
6 Co 8j 8 Co 8j 3.63 .
6 Co 8j 9 Co 8j 2.56 .
6 Co 8j 10 Co 8j 4.85 .
6 Co 8j 11 Co 4i 2.51 .
6 Co 8j 12 Co 4i 2.55 .
6 Co 8j 13 Co 4i 2.54 .
6 Co 8j 14 Co 4i 2.59 .
6 Co 8j 15 Co 4i 2.60 .
6 Co 8j 16 Co 4i 2.70 .
6 Co 8j 17 Co 4i 2.49 .
6 Co 8j 18 Co 4i 2.44 .
7 Co 8j 8 Co 8j 3.58 .
7 Co 8j 9 Co 8j 2.61 .
7 Co 8j 10 Co 8j 2.45 .
7 Co 8j 11 Co 4i 2.54 .
7 Co 8j 12 Co 4i 2.59 .
7 Co 8j 13 Co 4i 2.51 .
7 Co 8j 14 Co 4i 2.55 .
7 Co 8j 15 Co 4i 2.49 .
7 Co 8j 16 Co 4i 2.44 .
7 Co 8j 17 Co 4i 2.60 .
7 Co 8j 18 Co 4i 2.70 .
8 Co 8j 9 Co 8j 2.45 .
8 Co 8j 10 Co 8j 2.61 .
8 Co 8j 11 Co 4i 2.59 .
8 Co 8j 12 Co 4i 2.54 .
8 Co 8j 13 Co 4i 2.55 .
8 Co 8j 14 Co 4i 2.51 .
8 Co 8j 15 Co 4i 2.44 .
8 Co 8j 16 Co 4i 2.49 .
8 Co 8j 17 Co 4i 2.70 .
8 Co 8j 18 Co 4i 2.60 .
9 Co 8j 10 Co 8j 3.58 .
9 Co 8j 11 Co 4i 2.59 .
9 Co 8j 12 Co 4i 2.54 .
9 Co 8j 13 Co 4i 2.55 .
9 Co 8j 14 Co 4i 2.51 .
9 Co 8j 15 Co 4i 2.44 .
9 Co 8j 16 Co 4i 2.49 .
9 Co 8j 17 Co 4i 2.70 .
9 Co 8j 18 Co 4i 2.60 .
10 Co 8j 11 Co 4i 2.54 .
10 Co 8j 12 Co 4i 2.59 .
10 Co 8j 13 Co 4i 2.51 .
10 Co 8j 14 Co 4i 2.55 .
10 Co 8j 15 Co 4i 2.49 .
10 Co 8j 16 Co 4i 2.44 .
10 Co 8j 17 Co 4i 2.60 .
10 Co 8j 18 Co 4i 2.70 .
11 Co 4i 12 Co 4i 2.47 .
11 Co 4i 13 Co 4i 4.85 .
11 Co 4i 14 Co 4i 3.64 .
11 Co 4i 15 Co 4i 4.09 .
11 Co 4i 16 Co 4i 2.52 .
11 Co 4i 17 Co 4i 2.57 .
11 Co 4i 18 Co 4i 3.55 .
12 Co 4i 13 Co 4i 3.64 .
12 Co 4i 14 Co 4i 4.85 .
12 Co 4i 15 Co 4i 2.52 .
12 Co 4i 16 Co 4i 4.09 .
12 Co 4i 17 Co 4i 3.55 .
12 Co 4i 18 Co 4i 2.57 .
13 Co 4i 14 Co 4i 2.47 .
13 Co 4i 15 Co 4i 2.57 .
13 Co 4i 16 Co 4i 3.55 .
13 Co 4i 17 Co 4i 4.09 .
13 Co 4i 18 Co 4i 2.52 .
14 Co 4i 15 Co 4i 3.55 .
14 Co 4i 16 Co 4i 2.57 .
14 Co 4i 17 Co 4i 2.52 .
14 Co 4i 18 Co 4i 4.09 .
15 Co 4i 16 Co 4i 2.44 .
15 Co 4i 17 Co 4i 4.85 .
15 Co 4i 18 Co 4i 3.56 .
16 Co 4i 17 Co 4i 3.56 .
16 Co 4i 18 Co 4i 4.85 .
17 Co 4i 18 Co 4i 2.44 .
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) = (8, 10, 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

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