Material:

Co8N

ID:

MMD-148

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)

8.2130

b (Å)

5.1175

c (Å)

6.0457

α (deg.)

90.000

β (deg.)

132.660

γ (deg.)

90.000

Volume (Å3)

186.861

Density (g/cm3)

8.628

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

41.2 meV/atom

Formation energy above hull

41.2 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

24.24 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

0.02 MJ/m3 (= 0.02 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.07 MJ/m3 (= -0.09 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.09 MJ/m3 (= -0.10 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.10

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.000000 0.000000 0.000000 0.01 . .
2 N 2a 0.500000 0.500000 0.000000 0.01 . .
3 Co 8j 0.039310 0.261200 0.824070 1.42 . .
4 Co 8j 0.960690 0.738800 0.175930 1.42 . .
5 Co 8j 0.960690 0.261200 0.175930 1.42 . .
6 Co 8j 0.039310 0.738800 0.824070 1.42 . .
7 Co 8j 0.539310 0.761200 0.824070 1.42 . .
8 Co 8j 0.460690 0.238800 0.175930 1.42 . .
9 Co 8j 0.460690 0.761200 0.175930 1.42 . .
10 Co 8j 0.539310 0.238800 0.824070 1.42 . .
11 Co 4i 0.301340 0.000000 0.350890 1.33 . .
12 Co 4i 0.698660 0.000000 0.649110 1.33 . .
13 Co 4i 0.801340 0.500000 0.350890 1.33 . .
14 Co 4i 0.198660 0.500000 0.649110 1.33 . .
15 Co 4i 0.202180 0.000000 0.663380 1.82 . .
16 Co 4i 0.797820 0.000000 0.336620 1.82 . .
17 Co 4i 0.702180 0.500000 0.663380 1.82 . .
18 Co 4i 0.297820 0.500000 0.336620 1.82 . .
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 2a 2 N 2a 4.84 .
1 N 2a 3 Co 8j 1.87 .
1 N 2a 4 Co 8j 1.87 .
1 N 2a 5 Co 8j 1.87 .
1 N 2a 6 Co 8j 1.87 .
1 N 2a 7 Co 8j 3.39 .
1 N 2a 8 Co 8j 3.39 .
1 N 2a 9 Co 8j 3.39 .
1 N 2a 10 Co 8j 3.39 .
1 N 2a 11 Co 4i 1.87 .
1 N 2a 12 Co 4i 1.87 .
1 N 2a 13 Co 4i 3.99 .
1 N 2a 14 Co 4i 3.99 .
1 N 2a 15 Co 4i 3.13 .
1 N 2a 16 Co 4i 3.13 .
1 N 2a 17 Co 4i 3.15 .
1 N 2a 18 Co 4i 3.15 .
2 N 2a 3 Co 8j 3.39 .
2 N 2a 4 Co 8j 3.39 .
2 N 2a 5 Co 8j 3.39 .
2 N 2a 6 Co 8j 3.39 .
2 N 2a 7 Co 8j 1.87 .
2 N 2a 8 Co 8j 1.87 .
2 N 2a 9 Co 8j 1.87 .
2 N 2a 10 Co 8j 1.87 .
2 N 2a 11 Co 4i 3.99 .
2 N 2a 12 Co 4i 3.99 .
2 N 2a 13 Co 4i 1.87 .
2 N 2a 14 Co 4i 1.87 .
2 N 2a 15 Co 4i 3.15 .
2 N 2a 16 Co 4i 3.15 .
2 N 2a 17 Co 4i 3.13 .
2 N 2a 18 Co 4i 3.13 .
3 Co 8j 4 Co 8j 3.57 .
3 Co 8j 5 Co 8j 2.61 .
3 Co 8j 6 Co 8j 2.44 .
3 Co 8j 7 Co 8j 4.84 .
3 Co 8j 8 Co 8j 2.56 .
3 Co 8j 9 Co 8j 3.62 .
3 Co 8j 10 Co 8j 4.11 .
3 Co 8j 11 Co 4i 2.70 .
3 Co 8j 12 Co 4i 2.59 .
3 Co 8j 13 Co 4i 2.43 .
3 Co 8j 14 Co 4i 2.49 .
3 Co 8j 15 Co 4i 2.51 .
3 Co 8j 16 Co 4i 2.55 .
3 Co 8j 17 Co 4i 2.54 .
3 Co 8j 18 Co 4i 2.59 .
4 Co 8j 5 Co 8j 2.44 .
4 Co 8j 6 Co 8j 2.61 .
4 Co 8j 7 Co 8j 2.56 .
4 Co 8j 8 Co 8j 4.84 .
4 Co 8j 9 Co 8j 4.11 .
4 Co 8j 10 Co 8j 3.62 .
4 Co 8j 11 Co 4i 2.59 .
4 Co 8j 12 Co 4i 2.70 .
4 Co 8j 13 Co 4i 2.49 .
4 Co 8j 14 Co 4i 2.43 .
4 Co 8j 15 Co 4i 2.55 .
4 Co 8j 16 Co 4i 2.51 .
4 Co 8j 17 Co 4i 2.59 .
4 Co 8j 18 Co 4i 2.54 .
5 Co 8j 6 Co 8j 3.57 .
5 Co 8j 7 Co 8j 3.62 .
5 Co 8j 8 Co 8j 4.11 .
5 Co 8j 9 Co 8j 4.84 .
5 Co 8j 10 Co 8j 2.56 .
5 Co 8j 11 Co 4i 2.59 .
5 Co 8j 12 Co 4i 2.70 .
5 Co 8j 13 Co 4i 2.49 .
5 Co 8j 14 Co 4i 2.43 .
5 Co 8j 15 Co 4i 2.55 .
5 Co 8j 16 Co 4i 2.51 .
5 Co 8j 17 Co 4i 2.59 .
5 Co 8j 18 Co 4i 2.54 .
6 Co 8j 7 Co 8j 4.11 .
6 Co 8j 8 Co 8j 3.62 .
6 Co 8j 9 Co 8j 2.56 .
6 Co 8j 10 Co 8j 4.84 .
6 Co 8j 11 Co 4i 2.70 .
6 Co 8j 12 Co 4i 2.59 .
6 Co 8j 13 Co 4i 2.43 .
6 Co 8j 14 Co 4i 2.49 .
6 Co 8j 15 Co 4i 2.51 .
6 Co 8j 16 Co 4i 2.55 .
6 Co 8j 17 Co 4i 2.54 .
6 Co 8j 18 Co 4i 2.59 .
7 Co 8j 8 Co 8j 3.57 .
7 Co 8j 9 Co 8j 2.61 .
7 Co 8j 10 Co 8j 2.44 .
7 Co 8j 11 Co 4i 2.43 .
7 Co 8j 12 Co 4i 2.49 .
7 Co 8j 13 Co 4i 2.70 .
7 Co 8j 14 Co 4i 2.59 .
7 Co 8j 15 Co 4i 2.54 .
7 Co 8j 16 Co 4i 2.59 .
7 Co 8j 17 Co 4i 2.51 .
7 Co 8j 18 Co 4i 2.55 .
8 Co 8j 9 Co 8j 2.44 .
8 Co 8j 10 Co 8j 2.61 .
8 Co 8j 11 Co 4i 2.49 .
8 Co 8j 12 Co 4i 2.43 .
8 Co 8j 13 Co 4i 2.59 .
8 Co 8j 14 Co 4i 2.70 .
8 Co 8j 15 Co 4i 2.59 .
8 Co 8j 16 Co 4i 2.54 .
8 Co 8j 17 Co 4i 2.55 .
8 Co 8j 18 Co 4i 2.51 .
9 Co 8j 10 Co 8j 3.57 .
9 Co 8j 11 Co 4i 2.49 .
9 Co 8j 12 Co 4i 2.43 .
9 Co 8j 13 Co 4i 2.59 .
9 Co 8j 14 Co 4i 2.70 .
9 Co 8j 15 Co 4i 2.59 .
9 Co 8j 16 Co 4i 2.54 .
9 Co 8j 17 Co 4i 2.55 .
9 Co 8j 18 Co 4i 2.51 .
10 Co 8j 11 Co 4i 2.43 .
10 Co 8j 12 Co 4i 2.49 .
10 Co 8j 13 Co 4i 2.70 .
10 Co 8j 14 Co 4i 2.59 .
10 Co 8j 15 Co 4i 2.54 .
10 Co 8j 16 Co 4i 2.59 .
10 Co 8j 17 Co 4i 2.51 .
10 Co 8j 18 Co 4i 2.55 .
11 Co 4i 12 Co 4i 2.43 .
11 Co 4i 13 Co 4i 4.84 .
11 Co 4i 14 Co 4i 3.55 .
11 Co 4i 15 Co 4i 2.51 .
11 Co 4i 16 Co 4i 4.08 .
11 Co 4i 17 Co 4i 3.54 .
11 Co 4i 18 Co 4i 2.56 .
12 Co 4i 13 Co 4i 3.55 .
12 Co 4i 14 Co 4i 4.84 .
12 Co 4i 15 Co 4i 4.08 .
12 Co 4i 16 Co 4i 2.51 .
12 Co 4i 17 Co 4i 2.56 .
12 Co 4i 18 Co 4i 3.54 .
13 Co 4i 14 Co 4i 2.43 .
13 Co 4i 15 Co 4i 3.54 .
13 Co 4i 16 Co 4i 2.56 .
13 Co 4i 17 Co 4i 2.51 .
13 Co 4i 18 Co 4i 4.08 .
14 Co 4i 15 Co 4i 2.56 .
14 Co 4i 16 Co 4i 3.54 .
14 Co 4i 17 Co 4i 4.08 .
14 Co 4i 18 Co 4i 2.51 .
15 Co 4i 16 Co 4i 2.46 .
15 Co 4i 17 Co 4i 4.84 .
15 Co 4i 18 Co 4i 3.63 .
16 Co 4i 17 Co 4i 3.63 .
16 Co 4i 18 Co 4i 4.84 .
17 Co 4i 18 Co 4i 2.46 .
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

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