Material:

Co6N

ID:

MMD-138

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

trigonal

Space group number

148

Hermann-Mauguin

R-3

Hall

-R 3

Point group

-3

Structure data:

Normalized formula

Co6N

The number of formula units per unit cell

3

The total number of atoms per unit cell

21

The number of inequivalent sites per unit cell

2

Structure search

AGA search

Lattice parameters:

a (Å)

4.4479

b (Å)

4.4479

c (Å)

12.5144

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

214.410

Density (g/cm3)

8.541

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

78.0 meV/atom

Formation energy above hull

78.0 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

25.20 μB/cell

Averaged magnetic moment

1.20 μB/atom

Magnetic polarization, Js = μ0Ms

1.37 T (= 1090.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.29 MJ/m3 (= -0.39 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.44

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 3a 0.000000 0.000000 0.000000 -0.01 . .
2 N 3a 0.666667 0.333333 0.333333 -0.01 . .
3 N 3a 0.333333 0.666667 0.666667 -0.01 . .
4 Co 18f 0.341440 0.342240 0.086220 1.38 . .
5 Co 18f 0.658560 0.657760 0.913780 1.38 . .
6 Co 18f 0.657760 0.999200 0.086220 1.38 . .
7 Co 18f 0.342240 0.000800 0.913780 1.38 . .
8 Co 18f 0.000800 0.658560 0.086220 1.38 . .
9 Co 18f 0.999200 0.341440 0.913780 1.38 . .
10 Co 18f 0.008107 0.675573 0.419553 1.38 . .
11 Co 18f 0.325227 0.991093 0.247113 1.38 . .
12 Co 18f 0.324427 0.332533 0.419553 1.38 . .
13 Co 18f 0.008907 0.334133 0.247113 1.38 . .
14 Co 18f 0.667467 0.991893 0.419553 1.38 . .
15 Co 18f 0.665867 0.674773 0.247113 1.38 . .
16 Co 18f 0.674773 0.008907 0.752887 1.38 . .
17 Co 18f 0.991893 0.324427 0.580447 1.38 . .
18 Co 18f 0.991093 0.665867 0.752887 1.38 . .
19 Co 18f 0.675573 0.667467 0.580447 1.38 . .
20 Co 18f 0.334133 0.325227 0.752887 1.38 . .
21 Co 18f 0.332533 0.008107 0.580447 1.38 . .
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 3a 2 N 3a 4.90 .
1 N 3a 3 N 3a 4.90 .
1 N 3a 4 Co 18f 1.86 .
1 N 3a 5 Co 18f 1.86 .
1 N 3a 6 Co 18f 1.86 .
1 N 3a 7 Co 18f 1.86 .
1 N 3a 8 Co 18f 1.86 .
1 N 3a 9 Co 18f 1.86 .
1 N 3a 10 Co 18f 5.45 .
1 N 3a 11 Co 18f 3.42 .
1 N 3a 12 Co 18f 5.45 .
1 N 3a 13 Co 18f 3.42 .
1 N 3a 14 Co 18f 5.45 .
1 N 3a 15 Co 18f 3.42 .
1 N 3a 16 Co 18f 3.42 .
1 N 3a 17 Co 18f 5.45 .
1 N 3a 18 Co 18f 3.42 .
1 N 3a 19 Co 18f 5.45 .
1 N 3a 20 Co 18f 3.42 .
1 N 3a 21 Co 18f 5.45 .
2 N 3a 3 N 3a 4.90 .
2 N 3a 4 Co 18f 3.42 .
2 N 3a 5 Co 18f 5.45 .
2 N 3a 6 Co 18f 3.42 .
2 N 3a 7 Co 18f 5.45 .
2 N 3a 8 Co 18f 3.42 .
2 N 3a 9 Co 18f 5.45 .
2 N 3a 10 Co 18f 1.86 .
2 N 3a 11 Co 18f 1.86 .
2 N 3a 12 Co 18f 1.86 .
2 N 3a 13 Co 18f 1.86 .
2 N 3a 14 Co 18f 1.86 .
2 N 3a 15 Co 18f 1.86 .
2 N 3a 16 Co 18f 5.45 .
2 N 3a 17 Co 18f 3.42 .
2 N 3a 18 Co 18f 5.45 .
2 N 3a 19 Co 18f 3.42 .
2 N 3a 20 Co 18f 5.45 .
2 N 3a 21 Co 18f 3.42 .
3 N 3a 4 Co 18f 5.45 .
3 N 3a 5 Co 18f 3.42 .
3 N 3a 6 Co 18f 5.45 .
3 N 3a 7 Co 18f 3.42 .
3 N 3a 8 Co 18f 5.45 .
3 N 3a 9 Co 18f 3.42 .
3 N 3a 10 Co 18f 3.42 .
3 N 3a 11 Co 18f 5.45 .
3 N 3a 12 Co 18f 3.42 .
3 N 3a 13 Co 18f 5.45 .
3 N 3a 14 Co 18f 3.42 .
3 N 3a 15 Co 18f 5.45 .
3 N 3a 16 Co 18f 1.86 .
3 N 3a 17 Co 18f 1.86 .
3 N 3a 18 Co 18f 1.86 .
3 N 3a 19 Co 18f 1.86 .
3 N 3a 20 Co 18f 1.86 .
3 N 3a 21 Co 18f 1.86 .
4 Co 18f 5 Co 18f 2.58 .
4 Co 18f 6 Co 18f 2.53 .
4 Co 18f 7 Co 18f 2.64 .
4 Co 18f 8 Co 18f 2.53 .
4 Co 18f 9 Co 18f 2.64 .
4 Co 18f 10 Co 18f 4.90 .
4 Co 18f 11 Co 18f 2.53 .
4 Co 18f 12 Co 18f 4.17 .
4 Co 18f 13 Co 18f 2.49 .
4 Co 18f 14 Co 18f 4.86 .
4 Co 18f 15 Co 18f 2.49 .
4 Co 18f 16 Co 18f 4.90 .
4 Co 18f 17 Co 18f 6.37 .
4 Co 18f 18 Co 18f 4.86 .
4 Co 18f 19 Co 18f 6.36 .
4 Co 18f 20 Co 18f 4.17 .
4 Co 18f 21 Co 18f 6.36 .
5 Co 18f 6 Co 18f 2.64 .
5 Co 18f 7 Co 18f 2.53 .
5 Co 18f 8 Co 18f 2.64 .
5 Co 18f 9 Co 18f 2.53 .
5 Co 18f 10 Co 18f 6.37 .
5 Co 18f 11 Co 18f 4.90 .
5 Co 18f 12 Co 18f 6.36 .
5 Co 18f 13 Co 18f 4.86 .
5 Co 18f 14 Co 18f 6.36 .
5 Co 18f 15 Co 18f 4.17 .
5 Co 18f 16 Co 18f 2.53 .
5 Co 18f 17 Co 18f 4.90 .
5 Co 18f 18 Co 18f 2.49 .
5 Co 18f 19 Co 18f 4.17 .
5 Co 18f 20 Co 18f 2.49 .
5 Co 18f 21 Co 18f 4.86 .
6 Co 18f 7 Co 18f 2.58 .
6 Co 18f 8 Co 18f 2.53 .
6 Co 18f 9 Co 18f 2.64 .
6 Co 18f 10 Co 18f 4.86 .
6 Co 18f 11 Co 18f 2.49 .
6 Co 18f 12 Co 18f 4.90 .
6 Co 18f 13 Co 18f 2.53 .
6 Co 18f 14 Co 18f 4.17 .
6 Co 18f 15 Co 18f 2.49 .
6 Co 18f 16 Co 18f 4.17 .
6 Co 18f 17 Co 18f 6.36 .
6 Co 18f 18 Co 18f 4.90 .
6 Co 18f 19 Co 18f 6.37 .
6 Co 18f 20 Co 18f 4.86 .
6 Co 18f 21 Co 18f 6.36 .
7 Co 18f 8 Co 18f 2.64 .
7 Co 18f 9 Co 18f 2.53 .
7 Co 18f 10 Co 18f 6.36 .
7 Co 18f 11 Co 18f 4.17 .
7 Co 18f 12 Co 18f 6.37 .
7 Co 18f 13 Co 18f 4.90 .
7 Co 18f 14 Co 18f 6.36 .
7 Co 18f 15 Co 18f 4.86 .
7 Co 18f 16 Co 18f 2.49 .
7 Co 18f 17 Co 18f 4.86 .
7 Co 18f 18 Co 18f 2.53 .
7 Co 18f 19 Co 18f 4.90 .
7 Co 18f 20 Co 18f 2.49 .
7 Co 18f 21 Co 18f 4.17 .
8 Co 18f 9 Co 18f 2.58 .
8 Co 18f 10 Co 18f 4.17 .
8 Co 18f 11 Co 18f 2.49 .
8 Co 18f 12 Co 18f 4.86 .
8 Co 18f 13 Co 18f 2.49 .
8 Co 18f 14 Co 18f 4.90 .
8 Co 18f 15 Co 18f 2.53 .
8 Co 18f 16 Co 18f 4.86 .
8 Co 18f 17 Co 18f 6.36 .
8 Co 18f 18 Co 18f 4.17 .
8 Co 18f 19 Co 18f 6.36 .
8 Co 18f 20 Co 18f 4.90 .
8 Co 18f 21 Co 18f 6.37 .
9 Co 18f 10 Co 18f 6.36 .
9 Co 18f 11 Co 18f 4.86 .
9 Co 18f 12 Co 18f 6.36 .
9 Co 18f 13 Co 18f 4.17 .
9 Co 18f 14 Co 18f 6.37 .
9 Co 18f 15 Co 18f 4.90 .
9 Co 18f 16 Co 18f 2.49 .
9 Co 18f 17 Co 18f 4.17 .
9 Co 18f 18 Co 18f 2.49 .
9 Co 18f 19 Co 18f 4.86 .
9 Co 18f 20 Co 18f 2.53 .
9 Co 18f 21 Co 18f 4.90 .
10 Co 18f 11 Co 18f 2.58 .
10 Co 18f 12 Co 18f 2.53 .
10 Co 18f 13 Co 18f 2.64 .
10 Co 18f 14 Co 18f 2.53 .
10 Co 18f 15 Co 18f 2.64 .
10 Co 18f 16 Co 18f 4.90 .
10 Co 18f 17 Co 18f 2.53 .
10 Co 18f 18 Co 18f 4.17 .
10 Co 18f 19 Co 18f 2.49 .
10 Co 18f 20 Co 18f 4.86 .
10 Co 18f 21 Co 18f 2.49 .
11 Co 18f 12 Co 18f 2.64 .
11 Co 18f 13 Co 18f 2.53 .
11 Co 18f 14 Co 18f 2.64 .
11 Co 18f 15 Co 18f 2.53 .
11 Co 18f 16 Co 18f 6.37 .
11 Co 18f 17 Co 18f 4.90 .
11 Co 18f 18 Co 18f 6.36 .
11 Co 18f 19 Co 18f 4.86 .
11 Co 18f 20 Co 18f 6.36 .
11 Co 18f 21 Co 18f 4.17 .
12 Co 18f 13 Co 18f 2.58 .
12 Co 18f 14 Co 18f 2.53 .
12 Co 18f 15 Co 18f 2.64 .
12 Co 18f 16 Co 18f 4.86 .
12 Co 18f 17 Co 18f 2.49 .
12 Co 18f 18 Co 18f 4.90 .
12 Co 18f 19 Co 18f 2.53 .
12 Co 18f 20 Co 18f 4.17 .
12 Co 18f 21 Co 18f 2.49 .
13 Co 18f 14 Co 18f 2.64 .
13 Co 18f 15 Co 18f 2.53 .
13 Co 18f 16 Co 18f 6.36 .
13 Co 18f 17 Co 18f 4.17 .
13 Co 18f 18 Co 18f 6.37 .
13 Co 18f 19 Co 18f 4.90 .
13 Co 18f 20 Co 18f 6.36 .
13 Co 18f 21 Co 18f 4.86 .
14 Co 18f 15 Co 18f 2.58 .
14 Co 18f 16 Co 18f 4.17 .
14 Co 18f 17 Co 18f 2.49 .
14 Co 18f 18 Co 18f 4.86 .
14 Co 18f 19 Co 18f 2.49 .
14 Co 18f 20 Co 18f 4.90 .
14 Co 18f 21 Co 18f 2.53 .
15 Co 18f 16 Co 18f 6.36 .
15 Co 18f 17 Co 18f 4.86 .
15 Co 18f 18 Co 18f 6.36 .
15 Co 18f 19 Co 18f 4.17 .
15 Co 18f 20 Co 18f 6.37 .
15 Co 18f 21 Co 18f 4.90 .
16 Co 18f 17 Co 18f 2.58 .
16 Co 18f 18 Co 18f 2.53 .
16 Co 18f 19 Co 18f 2.64 .
16 Co 18f 20 Co 18f 2.53 .
16 Co 18f 21 Co 18f 2.64 .
17 Co 18f 18 Co 18f 2.64 .
17 Co 18f 19 Co 18f 2.53 .
17 Co 18f 20 Co 18f 2.64 .
17 Co 18f 21 Co 18f 2.53 .
18 Co 18f 19 Co 18f 2.58 .
18 Co 18f 20 Co 18f 2.53 .
18 Co 18f 21 Co 18f 2.64 .
19 Co 18f 20 Co 18f 2.64 .
19 Co 18f 21 Co 18f 2.53 .
20 Co 18f 21 Co 18f 2.58 .
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) = (16, 16, 6) 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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