Material:

Co8N

ID:

MMD-238

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)

8.8643

b (Å)

5.0724

c (Å)

4.4220

α (deg.)

90.000

β (deg.)

69.780

γ (deg.)

90.000

Volume (Å3)

186.573

Density (g/cm3)

8.642

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

41.9 meV/atom

Formation energy above hull

41.9 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

22.26 μB/cell

Averaged magnetic moment

1.24 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

-0.51 MJ/m3 (= -0.60 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.33 MJ/m3 (= -0.39 meV/cell)

Magnetic anisotropy constant, Kb-a

0.18 MJ/m3 (= 0.21 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 0.621970 0.000000 0.762940 1.76 . .
4 Co 4i 0.378030 0.000000 0.237060 1.76 . .
5 Co 4i 0.121970 0.500000 0.762940 1.76 . .
6 Co 4i 0.878030 0.500000 0.237060 1.76 . .
7 Co 4i 0.865940 0.000000 0.251450 1.37 . .
8 Co 4i 0.134060 0.000000 0.748550 1.37 . .
9 Co 4i 0.365940 0.500000 0.251450 1.37 . .
10 Co 4i 0.634060 0.500000 0.748550 1.37 . .
11 Co 8j 0.870160 0.260220 0.759350 1.20 . .
12 Co 8j 0.129840 0.739780 0.240650 1.20 . .
13 Co 8j 0.129840 0.260220 0.240650 1.20 . .
14 Co 8j 0.870160 0.739780 0.759350 1.20 . .
15 Co 8j 0.370160 0.760220 0.759350 1.20 . .
16 Co 8j 0.629840 0.239780 0.240650 1.20 . .
17 Co 8j 0.629840 0.760220 0.240650 1.20 . .
18 Co 8j 0.370160 0.239780 0.759350 1.20 . .
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 5.11 .
1 N 2c 3 Co 4i 3.14 .
1 N 2c 4 Co 4i 3.14 .
1 N 2c 5 Co 4i 3.13 .
1 N 2c 6 Co 4i 3.13 .
1 N 2c 7 Co 4i 1.88 .
1 N 2c 8 Co 4i 1.88 .
1 N 2c 9 Co 4i 3.96 .
1 N 2c 10 Co 4i 3.96 .
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 8j 3.94 .
1 N 2c 16 Co 8j 3.94 .
1 N 2c 17 Co 8j 3.94 .
1 N 2c 18 Co 8j 3.94 .
2 N 2c 3 Co 4i 3.13 .
2 N 2c 4 Co 4i 3.13 .
2 N 2c 5 Co 4i 3.14 .
2 N 2c 6 Co 4i 3.14 .
2 N 2c 7 Co 4i 3.96 .
2 N 2c 8 Co 4i 3.96 .
2 N 2c 9 Co 4i 1.88 .
2 N 2c 10 Co 4i 1.88 .
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 8j 1.86 .
2 N 2c 16 Co 8j 1.86 .
2 N 2c 17 Co 8j 1.86 .
2 N 2c 18 Co 8j 1.86 .
3 Co 4i 4 Co 4i 2.44 .
3 Co 4i 5 Co 4i 5.11 .
3 Co 4i 6 Co 4i 3.65 .
3 Co 4i 7 Co 4i 2.53 .
3 Co 4i 8 Co 4i 4.35 .
3 Co 4i 9 Co 4i 3.59 .
3 Co 4i 10 Co 4i 2.54 .
3 Co 4i 11 Co 8j 2.56 .
3 Co 4i 12 Co 8j 4.34 .
3 Co 4i 13 Co 8j 4.34 .
3 Co 4i 14 Co 8j 2.56 .
3 Co 4i 15 Co 8j 2.55 .
3 Co 4i 16 Co 8j 2.46 .
3 Co 4i 17 Co 8j 2.46 .
3 Co 4i 18 Co 8j 2.55 .
4 Co 4i 5 Co 4i 3.65 .
4 Co 4i 6 Co 4i 5.11 .
4 Co 4i 7 Co 4i 4.35 .
4 Co 4i 8 Co 4i 2.53 .
4 Co 4i 9 Co 4i 2.54 .
4 Co 4i 10 Co 4i 3.59 .
4 Co 4i 11 Co 8j 4.34 .
4 Co 4i 12 Co 8j 2.56 .
4 Co 4i 13 Co 8j 2.56 .
4 Co 4i 14 Co 8j 4.34 .
4 Co 4i 15 Co 8j 2.46 .
4 Co 4i 16 Co 8j 2.55 .
4 Co 4i 17 Co 8j 2.55 .
4 Co 4i 18 Co 8j 2.46 .
5 Co 4i 6 Co 4i 2.44 .
5 Co 4i 7 Co 4i 3.59 .
5 Co 4i 8 Co 4i 2.54 .
5 Co 4i 9 Co 4i 2.53 .
5 Co 4i 10 Co 4i 4.35 .
5 Co 4i 11 Co 8j 2.55 .
5 Co 4i 12 Co 8j 2.46 .
5 Co 4i 13 Co 8j 2.46 .
5 Co 4i 14 Co 8j 2.55 .
5 Co 4i 15 Co 8j 2.56 .
5 Co 4i 16 Co 8j 4.34 .
5 Co 4i 17 Co 8j 4.34 .
5 Co 4i 18 Co 8j 2.56 .
6 Co 4i 7 Co 4i 2.54 .
6 Co 4i 8 Co 4i 3.59 .
6 Co 4i 9 Co 4i 4.35 .
6 Co 4i 10 Co 4i 2.53 .
6 Co 4i 11 Co 8j 2.46 .
6 Co 4i 12 Co 8j 2.55 .
6 Co 4i 13 Co 8j 2.55 .
6 Co 4i 14 Co 8j 2.46 .
6 Co 4i 15 Co 8j 4.34 .
6 Co 4i 16 Co 8j 2.56 .
6 Co 4i 17 Co 8j 2.56 .
6 Co 4i 18 Co 8j 4.34 .
7 Co 4i 8 Co 4i 2.63 .
7 Co 4i 9 Co 4i 5.11 .
7 Co 4i 10 Co 4i 3.52 .
7 Co 4i 11 Co 8j 2.53 .
7 Co 4i 12 Co 8j 2.67 .
7 Co 4i 13 Co 8j 2.67 .
7 Co 4i 14 Co 8j 2.53 .
7 Co 4i 15 Co 8j 4.36 .
7 Co 4i 16 Co 8j 2.44 .
7 Co 4i 17 Co 8j 2.44 .
7 Co 4i 18 Co 8j 4.36 .
8 Co 4i 9 Co 4i 3.52 .
8 Co 4i 10 Co 4i 5.11 .
8 Co 4i 11 Co 8j 2.67 .
8 Co 4i 12 Co 8j 2.53 .
8 Co 4i 13 Co 8j 2.53 .
8 Co 4i 14 Co 8j 2.67 .
8 Co 4i 15 Co 8j 2.44 .
8 Co 4i 16 Co 8j 4.36 .
8 Co 4i 17 Co 8j 4.36 .
8 Co 4i 18 Co 8j 2.44 .
9 Co 4i 10 Co 4i 2.63 .
9 Co 4i 11 Co 8j 4.36 .
9 Co 4i 12 Co 8j 2.44 .
9 Co 4i 13 Co 8j 2.44 .
9 Co 4i 14 Co 8j 4.36 .
9 Co 4i 15 Co 8j 2.53 .
9 Co 4i 16 Co 8j 2.67 .
9 Co 4i 17 Co 8j 2.67 .
9 Co 4i 18 Co 8j 2.53 .
10 Co 4i 11 Co 8j 2.44 .
10 Co 4i 12 Co 8j 4.36 .
10 Co 4i 13 Co 8j 4.36 .
10 Co 4i 14 Co 8j 2.44 .
10 Co 4i 15 Co 8j 2.67 .
10 Co 4i 16 Co 8j 2.53 .
10 Co 4i 17 Co 8j 2.53 .
10 Co 4i 18 Co 8j 2.67 .
11 Co 8j 12 Co 8j 3.58 .
11 Co 8j 13 Co 8j 2.63 .
11 Co 8j 14 Co 8j 2.43 .
11 Co 8j 15 Co 8j 5.11 .
11 Co 8j 16 Co 8j 2.44 .
11 Co 8j 17 Co 8j 3.52 .
11 Co 8j 18 Co 8j 4.43 .
12 Co 8j 13 Co 8j 2.43 .
12 Co 8j 14 Co 8j 2.63 .
12 Co 8j 15 Co 8j 2.44 .
12 Co 8j 16 Co 8j 5.11 .
12 Co 8j 17 Co 8j 4.43 .
12 Co 8j 18 Co 8j 3.52 .
13 Co 8j 14 Co 8j 3.58 .
13 Co 8j 15 Co 8j 3.52 .
13 Co 8j 16 Co 8j 4.43 .
13 Co 8j 17 Co 8j 5.11 .
13 Co 8j 18 Co 8j 2.44 .
14 Co 8j 15 Co 8j 4.43 .
14 Co 8j 16 Co 8j 3.52 .
14 Co 8j 17 Co 8j 2.44 .
14 Co 8j 18 Co 8j 5.11 .
15 Co 8j 16 Co 8j 3.58 .
15 Co 8j 17 Co 8j 2.63 .
15 Co 8j 18 Co 8j 2.43 .
16 Co 8j 17 Co 8j 2.43 .
16 Co 8j 18 Co 8j 2.63 .
17 Co 8j 18 Co 8j 3.58 .
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) = (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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