Material:

Co8N

ID:

MMD-150

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

18

Hermann-Mauguin

P2_12_12

Hall

P 2 2ab

Point group

222

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)

4.1090

b (Å)

4.4309

c (Å)

10.2216

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

186.100

Density (g/cm3)

8.664

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

44.3 meV/atom

Formation energy above hull

44.3 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

21.97 μB/cell

Averaged magnetic moment

1.22 μB/atom

Magnetic polarization, Js = μ0Ms

1.38 T (= 1098.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.19 MJ/m3 (= -0.22 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.06 MJ/m3 (= -0.06 meV/cell)

Magnetic anisotropy constant, Kb-a

0.14 MJ/m3 (= 0.16 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.36

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 0.937910 -0.03 . .
2 N 2a 0.500000 0.500000 0.062090 -0.03 . .
3 Co 4c 0.247160 0.839560 0.320430 1.64 . .
4 Co 4c 0.752840 0.160440 0.320430 1.64 . .
5 Co 4c 0.252840 0.339560 0.679570 1.64 . .
6 Co 4c 0.747160 0.660440 0.679570 1.64 . .
7 Co 4c 0.743780 0.667200 0.927390 0.74 . .
8 Co 4c 0.256220 0.332800 0.927390 0.74 . .
9 Co 4c 0.756220 0.167200 0.072610 0.74 . .
10 Co 4c 0.243780 0.832800 0.072610 0.74 . .
11 Co 4c 0.251780 0.832920 0.797630 1.40 . .
12 Co 4c 0.748220 0.167080 0.797630 1.40 . .
13 Co 4c 0.248220 0.332920 0.202370 1.40 . .
14 Co 4c 0.751780 0.667080 0.202370 1.40 . .
15 Co 4c 0.750580 0.164500 0.559980 1.64 . .
16 Co 4c 0.249420 0.835500 0.559980 1.64 . .
17 Co 4c 0.749420 0.664500 0.440020 1.64 . .
18 Co 4c 0.250580 0.335500 0.440020 1.64 . .
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 3.28 .
1 N 2a 3 Co 4c 4.10 .
1 N 2a 4 Co 4c 4.10 .
1 N 2a 5 Co 4c 3.21 .
1 N 2a 6 Co 4c 3.21 .
1 N 2a 7 Co 4c 1.82 .
1 N 2a 8 Co 4c 1.82 .
1 N 2a 9 Co 4c 1.86 .
1 N 2a 10 Co 4c 1.86 .
1 N 2a 11 Co 4c 1.92 .
1 N 2a 12 Co 4c 1.92 .
1 N 2a 13 Co 4c 3.24 .
1 N 2a 14 Co 4c 3.24 .
1 N 2a 15 Co 4c 4.06 .
1 N 2a 16 Co 4c 4.06 .
1 N 2a 17 Co 4c 5.40 .
1 N 2a 18 Co 4c 5.40 .
2 N 2a 3 Co 4c 3.21 .
2 N 2a 4 Co 4c 3.21 .
2 N 2a 5 Co 4c 4.10 .
2 N 2a 6 Co 4c 4.10 .
2 N 2a 7 Co 4c 1.86 .
2 N 2a 8 Co 4c 1.86 .
2 N 2a 9 Co 4c 1.82 .
2 N 2a 10 Co 4c 1.82 .
2 N 2a 11 Co 4c 3.24 .
2 N 2a 12 Co 4c 3.24 .
2 N 2a 13 Co 4c 1.92 .
2 N 2a 14 Co 4c 1.92 .
2 N 2a 15 Co 4c 5.40 .
2 N 2a 16 Co 4c 5.40 .
2 N 2a 17 Co 4c 4.06 .
2 N 2a 18 Co 4c 4.06 .
3 Co 4c 4 Co 4c 2.48 .
3 Co 4c 5 Co 4c 4.29 .
3 Co 4c 6 Co 4c 4.28 .
3 Co 4c 7 Co 4c 4.57 .
3 Co 4c 8 Co 4c 4.57 .
3 Co 4c 9 Co 4c 3.55 .
3 Co 4c 10 Co 4c 2.53 .
3 Co 4c 11 Co 4c 4.88 .
3 Co 4c 12 Co 4c 5.49 .
3 Co 4c 13 Co 4c 2.50 .
3 Co 4c 14 Co 4c 2.49 .
3 Co 4c 15 Co 4c 3.50 .
3 Co 4c 16 Co 4c 2.45 .
3 Co 4c 17 Co 4c 2.51 .
3 Co 4c 18 Co 4c 2.51 .
4 Co 4c 5 Co 4c 4.28 .
4 Co 4c 6 Co 4c 4.29 .
4 Co 4c 7 Co 4c 4.57 .
4 Co 4c 8 Co 4c 4.57 .
4 Co 4c 9 Co 4c 2.53 .
4 Co 4c 10 Co 4c 3.55 .
4 Co 4c 11 Co 4c 5.49 .
4 Co 4c 12 Co 4c 4.88 .
4 Co 4c 13 Co 4c 2.49 .
4 Co 4c 14 Co 4c 2.50 .
4 Co 4c 15 Co 4c 2.45 .
4 Co 4c 16 Co 4c 3.50 .
4 Co 4c 17 Co 4c 2.51 .
4 Co 4c 18 Co 4c 2.51 .
5 Co 4c 6 Co 4c 2.48 .
5 Co 4c 7 Co 4c 3.55 .
5 Co 4c 8 Co 4c 2.53 .
5 Co 4c 9 Co 4c 4.57 .
5 Co 4c 10 Co 4c 4.57 .
5 Co 4c 11 Co 4c 2.50 .
5 Co 4c 12 Co 4c 2.49 .
5 Co 4c 13 Co 4c 4.88 .
5 Co 4c 14 Co 4c 5.49 .
5 Co 4c 15 Co 4c 2.51 .
5 Co 4c 16 Co 4c 2.51 .
5 Co 4c 17 Co 4c 3.50 .
5 Co 4c 18 Co 4c 2.45 .
6 Co 4c 7 Co 4c 2.53 .
6 Co 4c 8 Co 4c 3.55 .
6 Co 4c 9 Co 4c 4.57 .
6 Co 4c 10 Co 4c 4.57 .
6 Co 4c 11 Co 4c 2.49 .
6 Co 4c 12 Co 4c 2.50 .
6 Co 4c 13 Co 4c 5.49 .
6 Co 4c 14 Co 4c 4.88 .
6 Co 4c 15 Co 4c 2.51 .
6 Co 4c 16 Co 4c 2.51 .
6 Co 4c 17 Co 4c 2.45 .
6 Co 4c 18 Co 4c 3.50 .
7 Co 4c 8 Co 4c 2.49 .
7 Co 4c 9 Co 4c 2.67 .
7 Co 4c 10 Co 4c 2.64 .
7 Co 4c 11 Co 4c 2.53 .
7 Co 4c 12 Co 4c 2.58 .
7 Co 4c 13 Co 4c 3.77 .
7 Co 4c 14 Co 4c 2.81 .
7 Co 4c 15 Co 4c 4.35 .
7 Co 4c 16 Co 4c 4.33 .
7 Co 4c 17 Co 4c 4.98 .
7 Co 4c 18 Co 4c 5.58 .
8 Co 4c 9 Co 4c 2.64 .
8 Co 4c 10 Co 4c 2.67 .
8 Co 4c 11 Co 4c 2.58 .
8 Co 4c 12 Co 4c 2.53 .
8 Co 4c 13 Co 4c 2.81 .
8 Co 4c 14 Co 4c 3.77 .
8 Co 4c 15 Co 4c 4.33 .
8 Co 4c 16 Co 4c 4.35 .
8 Co 4c 17 Co 4c 5.58 .
8 Co 4c 18 Co 4c 4.98 .
9 Co 4c 10 Co 4c 2.49 .
9 Co 4c 11 Co 4c 3.77 .
9 Co 4c 12 Co 4c 2.81 .
9 Co 4c 13 Co 4c 2.53 .
9 Co 4c 14 Co 4c 2.58 .
9 Co 4c 15 Co 4c 4.98 .
9 Co 4c 16 Co 4c 5.58 .
9 Co 4c 17 Co 4c 4.35 .
9 Co 4c 18 Co 4c 4.33 .
10 Co 4c 11 Co 4c 2.81 .
10 Co 4c 12 Co 4c 3.77 .
10 Co 4c 13 Co 4c 2.58 .
10 Co 4c 14 Co 4c 2.53 .
10 Co 4c 15 Co 4c 5.58 .
10 Co 4c 16 Co 4c 4.98 .
10 Co 4c 17 Co 4c 4.33 .
10 Co 4c 18 Co 4c 4.35 .
11 Co 4c 12 Co 4c 2.52 .
11 Co 4c 13 Co 4c 4.69 .
11 Co 4c 14 Co 4c 4.68 .
11 Co 4c 15 Co 4c 3.50 .
11 Co 4c 16 Co 4c 2.43 .
11 Co 4c 17 Co 4c 4.25 .
11 Co 4c 18 Co 4c 4.27 .
12 Co 4c 13 Co 4c 4.68 .
12 Co 4c 14 Co 4c 4.69 .
12 Co 4c 15 Co 4c 2.43 .
12 Co 4c 16 Co 4c 3.50 .
12 Co 4c 17 Co 4c 4.27 .
12 Co 4c 18 Co 4c 4.25 .
13 Co 4c 14 Co 4c 2.52 .
13 Co 4c 15 Co 4c 4.25 .
13 Co 4c 16 Co 4c 4.27 .
13 Co 4c 17 Co 4c 3.50 .
13 Co 4c 18 Co 4c 2.43 .
14 Co 4c 15 Co 4c 4.27 .
14 Co 4c 16 Co 4c 4.25 .
14 Co 4c 17 Co 4c 2.43 .
14 Co 4c 18 Co 4c 3.50 .
15 Co 4c 16 Co 4c 2.52 .
15 Co 4c 17 Co 4c 2.53 .
15 Co 4c 18 Co 4c 2.51 .
16 Co 4c 17 Co 4c 2.51 .
16 Co 4c 18 Co 4c 2.53 .
17 Co 4c 18 Co 4c 2.52 .
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, 14, 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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