Material:

Co6N

ID:

MMD-133

Explore database:

Compounds with the same formula: Co6N (14 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

Co6N

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

4.4441

b (Å)

7.6292

c (Å)

4.4549

α (deg.)

90.000

β (deg.)

109.379

γ (deg.)

90.000

Volume (Å3)

142.485

Density (g/cm3)

8.568

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

61.7 meV/atom

Formation energy above hull

61.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co6N

14 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.14 μB/cell

Averaged magnetic moment

1.15 μB/atom

Magnetic polarization, Js = μ0Ms

1.32 T (= 1050.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.24 MJ/m3 (= -0.21 meV/cell)

Magnetic anisotropy constant, Kb-c

0.68 MJ/m3 (= 0.60 meV/cell)

Magnetic anisotropy constant, Kb-a

0.92 MJ/m3 (= 0.82 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.42

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 -0.02 . .
2 N 2a 0.500000 0.500000 0.000000 -0.02 . .
3 Co 4i 0.257810 0.000000 0.745670 1.35 . .
4 Co 4i 0.742190 0.000000 0.254330 1.35 . .
5 Co 4i 0.757810 0.500000 0.745670 1.35 . .
6 Co 4i 0.242190 0.500000 0.254330 1.35 . .
7 Co 8j 0.758910 0.330400 0.266940 1.32 . .
8 Co 8j 0.241090 0.669600 0.733060 1.32 . .
9 Co 8j 0.241090 0.330400 0.733060 1.32 . .
10 Co 8j 0.758910 0.669600 0.266940 1.32 . .
11 Co 8j 0.258910 0.830400 0.266940 1.32 . .
12 Co 8j 0.741090 0.169600 0.733060 1.32 . .
13 Co 8j 0.741090 0.830400 0.733060 1.32 . .
14 Co 8j 0.258910 0.169600 0.266940 1.32 . .
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 4.41 .
1 N 2a 3 Co 4i 1.86 .
1 N 2a 4 Co 4i 1.86 .
1 N 2a 5 Co 4i 4.02 .
1 N 2a 6 Co 4i 4.02 .
1 N 2a 7 Co 8j 3.12 .
1 N 2a 8 Co 8j 3.12 .
1 N 2a 9 Co 8j 3.12 .
1 N 2a 10 Co 8j 3.12 .
1 N 2a 11 Co 8j 1.87 .
1 N 2a 12 Co 8j 1.87 .
1 N 2a 13 Co 8j 1.87 .
1 N 2a 14 Co 8j 1.87 .
2 N 2a 3 Co 4i 4.02 .
2 N 2a 4 Co 4i 4.02 .
2 N 2a 5 Co 4i 1.86 .
2 N 2a 6 Co 4i 1.86 .
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 8j 3.12 .
2 N 2a 12 Co 8j 3.12 .
2 N 2a 13 Co 8j 3.12 .
2 N 2a 14 Co 8j 3.12 .
3 Co 4i 4 Co 4i 2.56 .
3 Co 4i 5 Co 4i 4.41 .
3 Co 4i 6 Co 4i 4.39 .
3 Co 4i 7 Co 8j 3.56 .
3 Co 4i 8 Co 8j 2.52 .
3 Co 4i 9 Co 8j 2.52 .
3 Co 4i 10 Co 8j 3.56 .
3 Co 4i 11 Co 8j 2.50 .
3 Co 4i 12 Co 8j 2.52 .
3 Co 4i 13 Co 8j 2.52 .
3 Co 4i 14 Co 8j 2.50 .
4 Co 4i 5 Co 4i 4.39 .
4 Co 4i 6 Co 4i 4.41 .
4 Co 4i 7 Co 8j 2.52 .
4 Co 4i 8 Co 8j 3.56 .
4 Co 4i 9 Co 8j 3.56 .
4 Co 4i 10 Co 8j 2.52 .
4 Co 4i 11 Co 8j 2.52 .
4 Co 4i 12 Co 8j 2.50 .
4 Co 4i 13 Co 8j 2.50 .
4 Co 4i 14 Co 8j 2.52 .
5 Co 4i 6 Co 4i 2.56 .
5 Co 4i 7 Co 8j 2.50 .
5 Co 4i 8 Co 8j 2.52 .
5 Co 4i 9 Co 8j 2.52 .
5 Co 4i 10 Co 8j 2.50 .
5 Co 4i 11 Co 8j 3.56 .
5 Co 4i 12 Co 8j 2.52 .
5 Co 4i 13 Co 8j 2.52 .
5 Co 4i 14 Co 8j 3.56 .
6 Co 4i 7 Co 8j 2.52 .
6 Co 4i 8 Co 8j 2.50 .
6 Co 4i 9 Co 8j 2.50 .
6 Co 4i 10 Co 8j 2.52 .
6 Co 4i 11 Co 8j 2.52 .
6 Co 4i 12 Co 8j 3.56 .
6 Co 4i 13 Co 8j 3.56 .
6 Co 4i 14 Co 8j 2.52 .
7 Co 8j 8 Co 8j 3.56 .
7 Co 8j 9 Co 8j 2.44 .
7 Co 8j 10 Co 8j 2.59 .
7 Co 8j 11 Co 8j 4.41 .
7 Co 8j 12 Co 8j 2.44 .
7 Co 8j 13 Co 8j 4.36 .
7 Co 8j 14 Co 8j 2.54 .
8 Co 8j 9 Co 8j 2.59 .
8 Co 8j 10 Co 8j 2.44 .
8 Co 8j 11 Co 8j 2.44 .
8 Co 8j 12 Co 8j 4.41 .
8 Co 8j 13 Co 8j 2.54 .
8 Co 8j 14 Co 8j 4.36 .
9 Co 8j 10 Co 8j 3.56 .
9 Co 8j 11 Co 8j 4.36 .
9 Co 8j 12 Co 8j 2.54 .
9 Co 8j 13 Co 8j 4.41 .
9 Co 8j 14 Co 8j 2.44 .
10 Co 8j 11 Co 8j 2.54 .
10 Co 8j 12 Co 8j 4.36 .
10 Co 8j 13 Co 8j 2.44 .
10 Co 8j 14 Co 8j 4.41 .
11 Co 8j 12 Co 8j 3.56 .
11 Co 8j 13 Co 8j 2.44 .
11 Co 8j 14 Co 8j 2.59 .
12 Co 8j 13 Co 8j 2.59 .
12 Co 8j 14 Co 8j 2.44 .
13 Co 8j 14 Co 8j 3.56 .
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, 6, 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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