Material:

Co8N

ID:

MMD-245

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)

8.8445

b (Å)

5.0728

c (Å)

4.4130

α (deg.)

90.000

β (deg.)

69.990

γ (deg.)

90.000

Volume (Å3)

186.043

Density (g/cm3)

8.666

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

22.20 μB/cell

Averaged magnetic moment

1.23 μB/atom

Magnetic polarization, Js = μ0Ms

1.39 T (= 1106.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.52 MJ/m3 (= -0.61 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.37 MJ/m3 (= -0.43 meV/cell)

Magnetic anisotropy constant, Kb-a

0.15 MJ/m3 (= 0.18 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.58

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2c 0.000000 0.000000 0.500000 -0.03 . .
2 N 2c 0.500000 0.500000 0.500000 -0.03 . .
3 Co 4i 0.134550 0.000000 0.747660 1.35 . .
4 Co 4i 0.865450 0.000000 0.252340 1.35 . .
5 Co 4i 0.634550 0.500000 0.747660 1.35 . .
6 Co 4i 0.365450 0.500000 0.252340 1.35 . .
7 Co 8j 0.629890 0.240210 0.239350 1.20 . .
8 Co 8j 0.370110 0.759790 0.760650 1.20 . .
9 Co 8j 0.370110 0.240210 0.760650 1.20 . .
10 Co 8j 0.629890 0.759790 0.239350 1.20 . .
11 Co 8j 0.129890 0.740210 0.239350 1.20 . .
12 Co 8j 0.870110 0.259790 0.760650 1.20 . .
13 Co 8j 0.870110 0.740210 0.760650 1.20 . .
14 Co 8j 0.129890 0.259790 0.239350 1.20 . .
15 Co 4i 0.378170 0.000000 0.238150 1.75 . .
16 Co 4i 0.621830 0.000000 0.761850 1.75 . .
17 Co 4i 0.878170 0.500000 0.238150 1.75 . .
18 Co 4i 0.121830 0.500000 0.761850 1.75 . .
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 2c 2 N 2c 5.10 .
1 N 2c 3 Co 4i 1.87 .
1 N 2c 4 Co 4i 1.87 .
1 N 2c 5 Co 4i 3.96 .
1 N 2c 6 Co 4i 3.96 .
1 N 2c 7 Co 8j 3.94 .
1 N 2c 8 Co 8j 3.94 .
1 N 2c 9 Co 8j 3.94 .
1 N 2c 10 Co 8j 3.94 .
1 N 2c 11 Co 8j 1.86 .
1 N 2c 12 Co 8j 1.86 .
1 N 2c 13 Co 8j 1.86 .
1 N 2c 14 Co 8j 1.86 .
1 N 2c 15 Co 4i 3.14 .
1 N 2c 16 Co 4i 3.14 .
1 N 2c 17 Co 4i 3.13 .
1 N 2c 18 Co 4i 3.13 .
2 N 2c 3 Co 4i 3.96 .
2 N 2c 4 Co 4i 3.96 .
2 N 2c 5 Co 4i 1.87 .
2 N 2c 6 Co 4i 1.87 .
2 N 2c 7 Co 8j 1.86 .
2 N 2c 8 Co 8j 1.86 .
2 N 2c 9 Co 8j 1.86 .
2 N 2c 10 Co 8j 1.86 .
2 N 2c 11 Co 8j 3.94 .
2 N 2c 12 Co 8j 3.94 .
2 N 2c 13 Co 8j 3.94 .
2 N 2c 14 Co 8j 3.94 .
2 N 2c 15 Co 4i 3.13 .
2 N 2c 16 Co 4i 3.13 .
2 N 2c 17 Co 4i 3.14 .
2 N 2c 18 Co 4i 3.14 .
3 Co 4i 4 Co 4i 2.65 .
3 Co 4i 5 Co 4i 5.10 .
3 Co 4i 6 Co 4i 3.51 .
3 Co 4i 7 Co 8j 4.36 .
3 Co 4i 8 Co 8j 2.43 .
3 Co 4i 9 Co 8j 2.43 .
3 Co 4i 10 Co 8j 4.36 .
3 Co 4i 11 Co 8j 2.53 .
3 Co 4i 12 Co 8j 2.67 .
3 Co 4i 13 Co 8j 2.67 .
3 Co 4i 14 Co 8j 2.53 .
3 Co 4i 15 Co 4i 2.53 .
3 Co 4i 16 Co 4i 4.33 .
3 Co 4i 17 Co 4i 3.59 .
3 Co 4i 18 Co 4i 2.54 .
4 Co 4i 5 Co 4i 3.51 .
4 Co 4i 6 Co 4i 5.10 .
4 Co 4i 7 Co 8j 2.43 .
4 Co 4i 8 Co 8j 4.36 .
4 Co 4i 9 Co 8j 4.36 .
4 Co 4i 10 Co 8j 2.43 .
4 Co 4i 11 Co 8j 2.67 .
4 Co 4i 12 Co 8j 2.53 .
4 Co 4i 13 Co 8j 2.53 .
4 Co 4i 14 Co 8j 2.67 .
4 Co 4i 15 Co 4i 4.33 .
4 Co 4i 16 Co 4i 2.53 .
4 Co 4i 17 Co 4i 2.54 .
4 Co 4i 18 Co 4i 3.59 .
5 Co 4i 6 Co 4i 2.65 .
5 Co 4i 7 Co 8j 2.53 .
5 Co 4i 8 Co 8j 2.67 .
5 Co 4i 9 Co 8j 2.67 .
5 Co 4i 10 Co 8j 2.53 .
5 Co 4i 11 Co 8j 4.36 .
5 Co 4i 12 Co 8j 2.43 .
5 Co 4i 13 Co 8j 2.43 .
5 Co 4i 14 Co 8j 4.36 .
5 Co 4i 15 Co 4i 3.59 .
5 Co 4i 16 Co 4i 2.54 .
5 Co 4i 17 Co 4i 2.53 .
5 Co 4i 18 Co 4i 4.33 .
6 Co 4i 7 Co 8j 2.67 .
6 Co 4i 8 Co 8j 2.53 .
6 Co 4i 9 Co 8j 2.53 .
6 Co 4i 10 Co 8j 2.67 .
6 Co 4i 11 Co 8j 2.43 .
6 Co 4i 12 Co 8j 4.36 .
6 Co 4i 13 Co 8j 4.36 .
6 Co 4i 14 Co 8j 2.43 .
6 Co 4i 15 Co 4i 2.54 .
6 Co 4i 16 Co 4i 3.59 .
6 Co 4i 17 Co 4i 4.33 .
6 Co 4i 18 Co 4i 2.53 .
7 Co 8j 8 Co 8j 3.59 .
7 Co 8j 9 Co 8j 2.64 .
7 Co 8j 10 Co 8j 2.44 .
7 Co 8j 11 Co 8j 5.10 .
7 Co 8j 12 Co 8j 2.43 .
7 Co 8j 13 Co 8j 3.51 .
7 Co 8j 14 Co 8j 4.42 .
7 Co 8j 15 Co 4i 2.54 .
7 Co 8j 16 Co 4i 2.46 .
7 Co 8j 17 Co 4i 2.56 .
7 Co 8j 18 Co 4i 4.34 .
8 Co 8j 9 Co 8j 2.44 .
8 Co 8j 10 Co 8j 2.64 .
8 Co 8j 11 Co 8j 2.43 .
8 Co 8j 12 Co 8j 5.10 .
8 Co 8j 13 Co 8j 4.42 .
8 Co 8j 14 Co 8j 3.51 .
8 Co 8j 15 Co 4i 2.46 .
8 Co 8j 16 Co 4i 2.54 .
8 Co 8j 17 Co 4i 4.34 .
8 Co 8j 18 Co 4i 2.56 .
9 Co 8j 10 Co 8j 3.59 .
9 Co 8j 11 Co 8j 3.51 .
9 Co 8j 12 Co 8j 4.42 .
9 Co 8j 13 Co 8j 5.10 .
9 Co 8j 14 Co 8j 2.43 .
9 Co 8j 15 Co 4i 2.46 .
9 Co 8j 16 Co 4i 2.54 .
9 Co 8j 17 Co 4i 4.34 .
9 Co 8j 18 Co 4i 2.56 .
10 Co 8j 11 Co 8j 4.42 .
10 Co 8j 12 Co 8j 3.51 .
10 Co 8j 13 Co 8j 2.43 .
10 Co 8j 14 Co 8j 5.10 .
10 Co 8j 15 Co 4i 2.54 .
10 Co 8j 16 Co 4i 2.46 .
10 Co 8j 17 Co 4i 2.56 .
10 Co 8j 18 Co 4i 4.34 .
11 Co 8j 12 Co 8j 3.59 .
11 Co 8j 13 Co 8j 2.64 .
11 Co 8j 14 Co 8j 2.44 .
11 Co 8j 15 Co 4i 2.56 .
11 Co 8j 16 Co 4i 4.34 .
11 Co 8j 17 Co 4i 2.54 .
11 Co 8j 18 Co 4i 2.46 .
12 Co 8j 13 Co 8j 2.44 .
12 Co 8j 14 Co 8j 2.64 .
12 Co 8j 15 Co 4i 4.34 .
12 Co 8j 16 Co 4i 2.56 .
12 Co 8j 17 Co 4i 2.46 .
12 Co 8j 18 Co 4i 2.54 .
13 Co 8j 14 Co 8j 3.59 .
13 Co 8j 15 Co 4i 4.34 .
13 Co 8j 16 Co 4i 2.56 .
13 Co 8j 17 Co 4i 2.46 .
13 Co 8j 18 Co 4i 2.54 .
14 Co 8j 15 Co 4i 2.56 .
14 Co 8j 16 Co 4i 4.34 .
14 Co 8j 17 Co 4i 2.54 .
14 Co 8j 18 Co 4i 2.46 .
15 Co 4i 16 Co 4i 2.44 .
15 Co 4i 17 Co 4i 5.10 .
15 Co 4i 18 Co 4i 3.65 .
16 Co 4i 17 Co 4i 3.65 .
16 Co 4i 18 Co 4i 5.10 .
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) = (6, 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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