Material:

Co7N

ID:

MMD-141

Explore database:

Compounds with the same formula: Co7N (9 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Co7N

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

4.4120

b (Å)

5.1186

c (Å)

7.6339

α (deg.)

90.149

β (deg.)

95.375

γ (deg.)

107.100

Volume (Å3)

163.969

Density (g/cm3)

8.639

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

50.6 meV/atom

Formation energy above hull

50.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co7N

9 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.08 μB/cell

Averaged magnetic moment

1.19 μB/atom

Magnetic polarization, Js = μ0Ms

1.36 T (= 1082.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2i 0.853510 0.214690 0.216650 -0.03 . .
2 N 2i 0.146490 0.785310 0.783350 -0.03 . .
3 Co 2i 0.997200 0.751040 0.004900 1.36 . .
4 Co 2i 0.002800 0.248960 0.995100 1.36 . .
5 Co 2i 0.847960 0.451890 0.711000 1.22 . .
6 Co 2i 0.152040 0.548110 0.289000 1.22 . .
7 Co 2i 0.297930 0.325630 0.569200 1.74 . .
8 Co 2i 0.702070 0.674370 0.430800 1.74 . .
9 Co 2i 0.141910 0.022580 0.291630 1.36 . .
10 Co 2i 0.858090 0.977420 0.708370 1.36 . .
11 Co 2i 0.437430 0.121830 0.854790 1.28 . .
12 Co 2i 0.562570 0.878170 0.145210 1.28 . .
13 Co 2i 0.566280 0.404140 0.138770 1.29 . .
14 Co 2i 0.433720 0.595860 0.861230 1.29 . .
15 Co 2i 0.292540 0.822550 0.561690 1.20 . .
16 Co 2i 0.707460 0.177450 0.438310 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 2i 2 N 2i 4.42 .
1 N 2i 3 Co 2i 3.12 .
1 N 2i 4 Co 2i 1.86 .
1 N 2i 5 Co 2i 3.97 .
1 N 2i 6 Co 2i 1.87 .
1 N 2i 7 Co 2i 3.12 .
1 N 2i 8 Co 2i 3.12 .
1 N 2i 9 Co 2i 1.88 .
1 N 2i 10 Co 2i 3.95 .
1 N 2i 11 Co 2i 3.12 .
1 N 2i 12 Co 2i 1.86 .
1 N 2i 13 Co 2i 1.87 .
1 N 2i 14 Co 2i 3.98 .
1 N 2i 15 Co 2i 3.93 .
1 N 2i 16 Co 2i 1.86 .
2 N 2i 3 Co 2i 1.86 .
2 N 2i 4 Co 2i 3.12 .
2 N 2i 5 Co 2i 1.87 .
2 N 2i 6 Co 2i 3.97 .
2 N 2i 7 Co 2i 3.12 .
2 N 2i 8 Co 2i 3.12 .
2 N 2i 9 Co 2i 3.95 .
2 N 2i 10 Co 2i 1.88 .
2 N 2i 11 Co 2i 1.86 .
2 N 2i 12 Co 2i 3.12 .
2 N 2i 13 Co 2i 3.98 .
2 N 2i 14 Co 2i 1.87 .
2 N 2i 15 Co 2i 1.86 .
2 N 2i 16 Co 2i 3.93 .
3 Co 2i 4 Co 2i 2.54 .
3 Co 2i 5 Co 2i 2.63 .
3 Co 2i 6 Co 2i 2.53 .
3 Co 2i 7 Co 2i 4.41 .
3 Co 2i 8 Co 2i 3.59 .
3 Co 2i 9 Co 2i 2.52 .
3 Co 2i 10 Co 2i 2.65 .
3 Co 2i 11 Co 2i 2.64 .
3 Co 2i 12 Co 2i 2.52 .
3 Co 2i 13 Co 2i 2.49 .
3 Co 2i 14 Co 2i 2.52 .
3 Co 2i 15 Co 2i 3.72 .
3 Co 2i 16 Co 2i 4.42 .
4 Co 2i 5 Co 2i 2.53 .
4 Co 2i 6 Co 2i 2.63 .
4 Co 2i 7 Co 2i 3.59 .
4 Co 2i 8 Co 2i 4.41 .
4 Co 2i 9 Co 2i 2.65 .
4 Co 2i 10 Co 2i 2.52 .
4 Co 2i 11 Co 2i 2.52 .
4 Co 2i 12 Co 2i 2.64 .
4 Co 2i 13 Co 2i 2.52 .
4 Co 2i 14 Co 2i 2.49 .
4 Co 2i 15 Co 2i 4.42 .
4 Co 2i 16 Co 2i 3.72 .
5 Co 2i 6 Co 2i 3.58 .
5 Co 2i 7 Co 2i 2.46 .
5 Co 2i 8 Co 2i 2.54 .
5 Co 2i 9 Co 2i 4.34 .
5 Co 2i 10 Co 2i 2.44 .
5 Co 2i 11 Co 2i 2.43 .
5 Co 2i 12 Co 2i 4.43 .
5 Co 2i 13 Co 2i 3.59 .
5 Co 2i 14 Co 2i 2.53 .
5 Co 2i 15 Co 2i 2.64 .
5 Co 2i 16 Co 2i 2.43 .
6 Co 2i 7 Co 2i 2.54 .
6 Co 2i 8 Co 2i 2.46 .
6 Co 2i 9 Co 2i 2.44 .
6 Co 2i 10 Co 2i 4.34 .
6 Co 2i 11 Co 2i 4.43 .
6 Co 2i 12 Co 2i 2.43 .
6 Co 2i 13 Co 2i 2.53 .
6 Co 2i 14 Co 2i 3.59 .
6 Co 2i 15 Co 2i 2.43 .
6 Co 2i 16 Co 2i 2.64 .
7 Co 2i 8 Co 2i 2.44 .
7 Co 2i 9 Co 2i 2.54 .
7 Co 2i 10 Co 2i 2.54 .
7 Co 2i 11 Co 2i 2.52 .
7 Co 2i 12 Co 2i 4.32 .
7 Co 2i 13 Co 2i 3.58 .
7 Co 2i 14 Co 2i 2.55 .
7 Co 2i 15 Co 2i 2.55 .
7 Co 2i 16 Co 2i 2.45 .
8 Co 2i 9 Co 2i 2.54 .
8 Co 2i 10 Co 2i 2.54 .
8 Co 2i 11 Co 2i 4.32 .
8 Co 2i 12 Co 2i 2.52 .
8 Co 2i 13 Co 2i 2.55 .
8 Co 2i 14 Co 2i 3.58 .
8 Co 2i 15 Co 2i 2.45 .
8 Co 2i 16 Co 2i 2.55 .
9 Co 2i 10 Co 2i 3.51 .
9 Co 2i 11 Co 2i 3.68 .
9 Co 2i 12 Co 2i 2.54 .
9 Co 2i 13 Co 2i 2.64 .
9 Co 2i 14 Co 2i 4.40 .
9 Co 2i 15 Co 2i 2.43 .
9 Co 2i 16 Co 2i 2.53 .
10 Co 2i 11 Co 2i 2.54 .
10 Co 2i 12 Co 2i 3.68 .
10 Co 2i 13 Co 2i 4.40 .
10 Co 2i 14 Co 2i 2.64 .
10 Co 2i 15 Co 2i 2.53 .
10 Co 2i 16 Co 2i 2.43 .
11 Co 2i 12 Co 2i 2.64 .
11 Co 2i 13 Co 2i 2.53 .
11 Co 2i 14 Co 2i 2.43 .
11 Co 2i 15 Co 2i 2.63 .
11 Co 2i 16 Co 2i 3.48 .
12 Co 2i 13 Co 2i 2.43 .
12 Co 2i 14 Co 2i 2.53 .
12 Co 2i 15 Co 2i 3.48 .
12 Co 2i 16 Co 2i 2.63 .
13 Co 2i 14 Co 2i 2.43 .
13 Co 2i 15 Co 2i 4.32 .
13 Co 2i 16 Co 2i 2.67 .
14 Co 2i 15 Co 2i 2.67 .
14 Co 2i 16 Co 2i 4.32 .
15 Co 2i 16 Co 2i 2.43 .
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) = (None, None, None) 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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