Material:

Co8N

ID:

MMD-265

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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/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

4

Structure search

AGA search

Lattice parameters:

a (Å)

5.5710

b (Å)

5.5710

c (Å)

6.1140

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

189.754

Density (g/cm3)

8.497

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

122.3 meV/atom

Formation energy above hull

122.3 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

24.58 μB/cell

Averaged magnetic moment

1.37 μB/atom

Magnetic polarization, Js = μ0Ms

1.51 T (= 1201.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-2.26 MJ/m3 (= -2.68 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.12

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 0.500000 0.02 . .
3 Co 8h 0.239690 0.239690 0.000000 1.49 . .
4 Co 8h 0.760310 0.760310 0.000000 1.49 . .
5 Co 8h 0.760310 0.239690 0.000000 1.49 . .
6 Co 8h 0.239690 0.760310 0.000000 1.49 . .
7 Co 8h 0.739690 0.739690 0.500000 1.49 . .
8 Co 8h 0.260310 0.260310 0.500000 1.49 . .
9 Co 8h 0.260310 0.739690 0.500000 1.49 . .
10 Co 8h 0.739690 0.260310 0.500000 1.49 . .
11 Co 4e 0.000000 0.000000 0.704420 1.08 . .
12 Co 4e 0.000000 0.000000 0.295580 1.08 . .
13 Co 4e 0.500000 0.500000 0.204420 1.08 . .
14 Co 4e 0.500000 0.500000 0.795580 1.08 . .
15 Co 4d 0.000000 0.500000 0.250000 1.84 . .
16 Co 4d 0.000000 0.500000 0.750000 1.84 . .
17 Co 4d 0.500000 0.000000 0.250000 1.84 . .
18 Co 4d 0.500000 0.000000 0.750000 1.84 . .
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 4.99 .
1 N 2a 3 Co 8h 1.89 .
1 N 2a 4 Co 8h 1.89 .
1 N 2a 5 Co 8h 1.89 .
1 N 2a 6 Co 8h 1.89 .
1 N 2a 7 Co 8h 3.68 .
1 N 2a 8 Co 8h 3.68 .
1 N 2a 9 Co 8h 3.68 .
1 N 2a 10 Co 8h 3.68 .
1 N 2a 11 Co 4e 1.81 .
1 N 2a 12 Co 4e 1.81 .
1 N 2a 13 Co 4e 4.13 .
1 N 2a 14 Co 4e 4.13 .
1 N 2a 15 Co 4d 3.18 .
1 N 2a 16 Co 4d 3.18 .
1 N 2a 17 Co 4d 3.18 .
1 N 2a 18 Co 4d 3.18 .
2 N 2a 3 Co 8h 3.68 .
2 N 2a 4 Co 8h 3.68 .
2 N 2a 5 Co 8h 3.68 .
2 N 2a 6 Co 8h 3.68 .
2 N 2a 7 Co 8h 1.89 .
2 N 2a 8 Co 8h 1.89 .
2 N 2a 9 Co 8h 1.89 .
2 N 2a 10 Co 8h 1.89 .
2 N 2a 11 Co 4e 4.13 .
2 N 2a 12 Co 4e 4.13 .
2 N 2a 13 Co 4e 1.81 .
2 N 2a 14 Co 4e 1.81 .
2 N 2a 15 Co 4d 3.18 .
2 N 2a 16 Co 4d 3.18 .
2 N 2a 17 Co 4d 3.18 .
2 N 2a 18 Co 4d 3.18 .
3 Co 8h 4 Co 8h 3.78 .
3 Co 8h 5 Co 8h 2.67 .
3 Co 8h 6 Co 8h 2.67 .
3 Co 8h 7 Co 8h 4.99 .
3 Co 8h 8 Co 8h 3.06 .
3 Co 8h 9 Co 8h 4.14 .
3 Co 8h 10 Co 8h 4.14 .
3 Co 8h 11 Co 4e 2.61 .
3 Co 8h 12 Co 4e 2.61 .
3 Co 8h 13 Co 4e 2.40 .
3 Co 8h 14 Co 4e 2.40 .
3 Co 8h 15 Co 4d 2.49 .
3 Co 8h 16 Co 4d 2.49 .
3 Co 8h 17 Co 4d 2.49 .
3 Co 8h 18 Co 4d 2.49 .
4 Co 8h 5 Co 8h 2.67 .
4 Co 8h 6 Co 8h 2.67 .
4 Co 8h 7 Co 8h 3.06 .
4 Co 8h 8 Co 8h 4.99 .
4 Co 8h 9 Co 8h 4.14 .
4 Co 8h 10 Co 8h 4.14 .
4 Co 8h 11 Co 4e 2.61 .
4 Co 8h 12 Co 4e 2.61 .
4 Co 8h 13 Co 4e 2.40 .
4 Co 8h 14 Co 4e 2.40 .
4 Co 8h 15 Co 4d 2.49 .
4 Co 8h 16 Co 4d 2.49 .
4 Co 8h 17 Co 4d 2.49 .
4 Co 8h 18 Co 4d 2.49 .
5 Co 8h 6 Co 8h 3.78 .
5 Co 8h 7 Co 8h 4.14 .
5 Co 8h 8 Co 8h 4.14 .
5 Co 8h 9 Co 8h 4.99 .
5 Co 8h 10 Co 8h 3.06 .
5 Co 8h 11 Co 4e 2.61 .
5 Co 8h 12 Co 4e 2.61 .
5 Co 8h 13 Co 4e 2.40 .
5 Co 8h 14 Co 4e 2.40 .
5 Co 8h 15 Co 4d 2.49 .
5 Co 8h 16 Co 4d 2.49 .
5 Co 8h 17 Co 4d 2.49 .
5 Co 8h 18 Co 4d 2.49 .
6 Co 8h 7 Co 8h 4.14 .
6 Co 8h 8 Co 8h 4.14 .
6 Co 8h 9 Co 8h 3.06 .
6 Co 8h 10 Co 8h 4.99 .
6 Co 8h 11 Co 4e 2.61 .
6 Co 8h 12 Co 4e 2.61 .
6 Co 8h 13 Co 4e 2.40 .
6 Co 8h 14 Co 4e 2.40 .
6 Co 8h 15 Co 4d 2.49 .
6 Co 8h 16 Co 4d 2.49 .
6 Co 8h 17 Co 4d 2.49 .
6 Co 8h 18 Co 4d 2.49 .
7 Co 8h 8 Co 8h 3.78 .
7 Co 8h 9 Co 8h 2.67 .
7 Co 8h 10 Co 8h 2.67 .
7 Co 8h 11 Co 4e 2.40 .
7 Co 8h 12 Co 4e 2.40 .
7 Co 8h 13 Co 4e 2.61 .
7 Co 8h 14 Co 4e 2.61 .
7 Co 8h 15 Co 4d 2.49 .
7 Co 8h 16 Co 4d 2.49 .
7 Co 8h 17 Co 4d 2.49 .
7 Co 8h 18 Co 4d 2.49 .
8 Co 8h 9 Co 8h 2.67 .
8 Co 8h 10 Co 8h 2.67 .
8 Co 8h 11 Co 4e 2.40 .
8 Co 8h 12 Co 4e 2.40 .
8 Co 8h 13 Co 4e 2.61 .
8 Co 8h 14 Co 4e 2.61 .
8 Co 8h 15 Co 4d 2.49 .
8 Co 8h 16 Co 4d 2.49 .
8 Co 8h 17 Co 4d 2.49 .
8 Co 8h 18 Co 4d 2.49 .
9 Co 8h 10 Co 8h 3.78 .
9 Co 8h 11 Co 4e 2.40 .
9 Co 8h 12 Co 4e 2.40 .
9 Co 8h 13 Co 4e 2.61 .
9 Co 8h 14 Co 4e 2.61 .
9 Co 8h 15 Co 4d 2.49 .
9 Co 8h 16 Co 4d 2.49 .
9 Co 8h 17 Co 4d 2.49 .
9 Co 8h 18 Co 4d 2.49 .
10 Co 8h 11 Co 4e 2.40 .
10 Co 8h 12 Co 4e 2.40 .
10 Co 8h 13 Co 4e 2.61 .
10 Co 8h 14 Co 4e 2.61 .
10 Co 8h 15 Co 4d 2.49 .
10 Co 8h 16 Co 4d 2.49 .
10 Co 8h 17 Co 4d 2.49 .
10 Co 8h 18 Co 4d 2.49 .
11 Co 4e 12 Co 4e 2.50 .
11 Co 4e 13 Co 4e 4.99 .
11 Co 4e 14 Co 4e 3.98 .
11 Co 4e 15 Co 4d 3.93 .
11 Co 4e 16 Co 4d 2.80 .
11 Co 4e 17 Co 4d 3.93 .
11 Co 4e 18 Co 4d 2.80 .
12 Co 4e 13 Co 4e 3.98 .
12 Co 4e 14 Co 4e 4.99 .
12 Co 4e 15 Co 4d 2.80 .
12 Co 4e 16 Co 4d 3.93 .
12 Co 4e 17 Co 4d 2.80 .
12 Co 4e 18 Co 4d 3.93 .
13 Co 4e 14 Co 4e 2.50 .
13 Co 4e 15 Co 4d 2.80 .
13 Co 4e 16 Co 4d 3.93 .
13 Co 4e 17 Co 4d 2.80 .
13 Co 4e 18 Co 4d 3.93 .
14 Co 4e 15 Co 4d 3.93 .
14 Co 4e 16 Co 4d 2.80 .
14 Co 4e 17 Co 4d 3.93 .
14 Co 4e 18 Co 4d 2.80 .
15 Co 4d 16 Co 4d 3.06 .
15 Co 4d 17 Co 4d 3.94 .
15 Co 4d 18 Co 4d 4.99 .
16 Co 4d 17 Co 4d 4.99 .
16 Co 4d 18 Co 4d 3.94 .
17 Co 4d 18 Co 4d 3.06 .
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, 12, 10) 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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