Material:

Co8N

ID:

MMD-318

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

orthorhombic

Space group number

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

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

5

Structure search

AGA search

Lattice parameters:

a (Å)

10.1067

b (Å)

5.0720

c (Å)

3.6570

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

187.461

Density (g/cm3)

8.601

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

43.5 meV/atom

Formation energy above hull

43.5 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

23.35 μB/cell

Averaged magnetic moment

1.30 μB/atom

Magnetic polarization, Js = μ0Ms

1.45 T (= 1153.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.97 MJ/m3 (= -1.13 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.50 MJ/m3 (= -1.75 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.53 MJ/m3 (= -0.62 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.76

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2b 0.500000 0.000000 0.000000 0.01 . .
2 N 2b 0.000000 0.500000 0.000000 0.01 . .
3 Co 8p 0.369600 0.261780 0.000000 1.30 . .
4 Co 8p 0.630400 0.738220 0.000000 1.30 . .
5 Co 8p 0.630400 0.261780 0.000000 1.30 . .
6 Co 8p 0.369600 0.738220 0.000000 1.30 . .
7 Co 8p 0.869600 0.761780 0.000000 1.30 . .
8 Co 8p 0.130400 0.238220 0.000000 1.30 . .
9 Co 8p 0.130400 0.761780 0.000000 1.30 . .
10 Co 8p 0.869600 0.238220 0.000000 1.30 . .
11 Co 4j 0.242470 0.000000 0.500000 1.72 . .
12 Co 4j 0.757530 0.000000 0.500000 1.72 . .
13 Co 4j 0.742470 0.500000 0.500000 1.72 . .
14 Co 4j 0.257530 0.500000 0.500000 1.72 . .
15 Co 2d 0.000000 0.000000 0.500000 1.77 . .
16 Co 2d 0.500000 0.500000 0.500000 1.77 . .
17 Co 2c 0.500000 0.000000 0.500000 1.02 . .
18 Co 2c 0.000000 0.500000 0.500000 1.02 . .
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 2b 2 N 2b 5.65 .
1 N 2b 3 Co 8p 1.87 .
1 N 2b 4 Co 8p 1.87 .
1 N 2b 5 Co 8p 1.87 .
1 N 2b 6 Co 8p 1.87 .
1 N 2b 7 Co 8p 3.93 .
1 N 2b 8 Co 8p 3.93 .
1 N 2b 9 Co 8p 3.93 .
1 N 2b 10 Co 8p 3.93 .
1 N 2b 11 Co 4j 3.18 .
1 N 2b 12 Co 4j 3.18 .
1 N 2b 13 Co 4j 3.97 .
1 N 2b 14 Co 4j 3.97 .
1 N 2b 15 Co 2d 5.37 .
1 N 2b 16 Co 2d 3.13 .
1 N 2b 17 Co 2c 1.83 .
1 N 2b 18 Co 2c 5.94 .
2 N 2b 3 Co 8p 3.93 .
2 N 2b 4 Co 8p 3.93 .
2 N 2b 5 Co 8p 3.93 .
2 N 2b 6 Co 8p 3.93 .
2 N 2b 7 Co 8p 1.87 .
2 N 2b 8 Co 8p 1.87 .
2 N 2b 9 Co 8p 1.87 .
2 N 2b 10 Co 8p 1.87 .
2 N 2b 11 Co 4j 3.97 .
2 N 2b 12 Co 4j 3.97 .
2 N 2b 13 Co 4j 3.18 .
2 N 2b 14 Co 4j 3.18 .
2 N 2b 15 Co 2d 3.13 .
2 N 2b 16 Co 2d 5.37 .
2 N 2b 17 Co 2c 5.94 .
2 N 2b 18 Co 2c 1.83 .
3 Co 8p 4 Co 8p 3.58 .
3 Co 8p 5 Co 8p 2.64 .
3 Co 8p 6 Co 8p 2.42 .
3 Co 8p 7 Co 8p 5.65 .
3 Co 8p 8 Co 8p 2.42 .
3 Co 8p 9 Co 8p 3.50 .
3 Co 8p 10 Co 8p 5.05 .
3 Co 8p 11 Co 4j 2.60 .
3 Co 8p 12 Co 4j 4.53 .
3 Co 8p 13 Co 4j 4.36 .
3 Co 8p 14 Co 4j 2.47 .
3 Co 8p 15 Co 2d 4.37 .
3 Co 8p 16 Co 2d 2.56 .
3 Co 8p 17 Co 2c 2.62 .
3 Co 8p 18 Co 2c 4.33 .
4 Co 8p 5 Co 8p 2.42 .
4 Co 8p 6 Co 8p 2.64 .
4 Co 8p 7 Co 8p 2.42 .
4 Co 8p 8 Co 8p 5.65 .
4 Co 8p 9 Co 8p 5.05 .
4 Co 8p 10 Co 8p 3.50 .
4 Co 8p 11 Co 4j 4.53 .
4 Co 8p 12 Co 4j 2.60 .
4 Co 8p 13 Co 4j 2.47 .
4 Co 8p 14 Co 4j 4.36 .
4 Co 8p 15 Co 2d 4.37 .
4 Co 8p 16 Co 2d 2.56 .
4 Co 8p 17 Co 2c 2.62 .
4 Co 8p 18 Co 2c 4.33 .
5 Co 8p 6 Co 8p 3.58 .
5 Co 8p 7 Co 8p 3.50 .
5 Co 8p 8 Co 8p 5.05 .
5 Co 8p 9 Co 8p 5.65 .
5 Co 8p 10 Co 8p 2.42 .
5 Co 8p 11 Co 4j 4.53 .
5 Co 8p 12 Co 4j 2.60 .
5 Co 8p 13 Co 4j 2.47 .
5 Co 8p 14 Co 4j 4.36 .
5 Co 8p 15 Co 2d 4.37 .
5 Co 8p 16 Co 2d 2.56 .
5 Co 8p 17 Co 2c 2.62 .
5 Co 8p 18 Co 2c 4.33 .
6 Co 8p 7 Co 8p 5.05 .
6 Co 8p 8 Co 8p 3.50 .
6 Co 8p 9 Co 8p 2.42 .
6 Co 8p 10 Co 8p 5.65 .
6 Co 8p 11 Co 4j 2.60 .
6 Co 8p 12 Co 4j 4.53 .
6 Co 8p 13 Co 4j 4.36 .
6 Co 8p 14 Co 4j 2.47 .
6 Co 8p 15 Co 2d 4.37 .
6 Co 8p 16 Co 2d 2.56 .
6 Co 8p 17 Co 2c 2.62 .
6 Co 8p 18 Co 2c 4.33 .
7 Co 8p 8 Co 8p 3.58 .
7 Co 8p 9 Co 8p 2.64 .
7 Co 8p 10 Co 8p 2.42 .
7 Co 8p 11 Co 4j 4.36 .
7 Co 8p 12 Co 4j 2.47 .
7 Co 8p 13 Co 4j 2.60 .
7 Co 8p 14 Co 4j 4.53 .
7 Co 8p 15 Co 2d 2.56 .
7 Co 8p 16 Co 2d 4.37 .
7 Co 8p 17 Co 2c 4.33 .
7 Co 8p 18 Co 2c 2.62 .
8 Co 8p 9 Co 8p 2.42 .
8 Co 8p 10 Co 8p 2.64 .
8 Co 8p 11 Co 4j 2.47 .
8 Co 8p 12 Co 4j 4.36 .
8 Co 8p 13 Co 4j 4.53 .
8 Co 8p 14 Co 4j 2.60 .
8 Co 8p 15 Co 2d 2.56 .
8 Co 8p 16 Co 2d 4.37 .
8 Co 8p 17 Co 2c 4.33 .
8 Co 8p 18 Co 2c 2.62 .
9 Co 8p 10 Co 8p 3.58 .
9 Co 8p 11 Co 4j 2.47 .
9 Co 8p 12 Co 4j 4.36 .
9 Co 8p 13 Co 4j 4.53 .
9 Co 8p 14 Co 4j 2.60 .
9 Co 8p 15 Co 2d 2.56 .
9 Co 8p 16 Co 2d 4.37 .
9 Co 8p 17 Co 2c 4.33 .
9 Co 8p 18 Co 2c 2.62 .
10 Co 8p 11 Co 4j 4.36 .
10 Co 8p 12 Co 4j 2.47 .
10 Co 8p 13 Co 4j 2.60 .
10 Co 8p 14 Co 4j 4.53 .
10 Co 8p 15 Co 2d 2.56 .
10 Co 8p 16 Co 2d 4.37 .
10 Co 8p 17 Co 2c 4.33 .
10 Co 8p 18 Co 2c 2.62 .
11 Co 4j 12 Co 4j 4.90 .
11 Co 4j 13 Co 4j 5.65 .
11 Co 4j 14 Co 4j 2.54 .
11 Co 4j 15 Co 2d 2.45 .
11 Co 4j 16 Co 2d 3.63 .
11 Co 4j 17 Co 2c 2.60 .
11 Co 4j 18 Co 2c 3.53 .
12 Co 4j 13 Co 4j 2.54 .
12 Co 4j 14 Co 4j 5.65 .
12 Co 4j 15 Co 2d 2.45 .
12 Co 4j 16 Co 2d 3.63 .
12 Co 4j 17 Co 2c 2.60 .
12 Co 4j 18 Co 2c 3.53 .
13 Co 4j 14 Co 4j 4.90 .
13 Co 4j 15 Co 2d 3.63 .
13 Co 4j 16 Co 2d 2.45 .
13 Co 4j 17 Co 2c 3.53 .
13 Co 4j 18 Co 2c 2.60 .
14 Co 4j 15 Co 2d 3.63 .
14 Co 4j 16 Co 2d 2.45 .
14 Co 4j 17 Co 2c 3.53 .
14 Co 4j 18 Co 2c 2.60 .
15 Co 2d 16 Co 2d 5.65 .
15 Co 2d 17 Co 2c 5.05 .
15 Co 2d 18 Co 2c 2.54 .
16 Co 2d 17 Co 2c 2.54 .
16 Co 2d 18 Co 2c 5.05 .
17 Co 2c 18 Co 2c 5.65 .
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) = (6, 12, 18) 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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