Material:

Co6N

ID:

MMD-139

Explore database:

Compounds with the same formula: Co6N (14 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

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

Co6N

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

4.4560

b (Å)

4.1662

c (Å)

7.7168

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

143.260

Density (g/cm3)

8.522

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

81.2 meV/atom

Formation energy above hull

81.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co6N

14 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.90 μB/cell

Averaged magnetic moment

1.21 μB/atom

Magnetic polarization, Js = μ0Ms

1.37 T (= 1090.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.06 MJ/m3 (= -0.05 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.68 MJ/m3 (= -0.61 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.62 MJ/m3 (= -0.56 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.20

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2b 0.000000 0.000000 0.500000 -0.01 . .
2 N 2b 0.500000 0.500000 0.000000 -0.01 . .
3 Co 4g 0.842570 0.241470 0.000000 1.43 . .
4 Co 4g 0.157430 0.758530 0.000000 1.43 . .
5 Co 4g 0.657430 0.741470 0.500000 1.43 . .
6 Co 4g 0.342570 0.258530 0.500000 1.43 . .
7 Co 8h 0.328900 0.243170 0.829620 1.37 . .
8 Co 8h 0.671100 0.756830 0.170380 1.37 . .
9 Co 8h 0.671100 0.756830 0.829620 1.37 . .
10 Co 8h 0.328900 0.243170 0.170380 1.37 . .
11 Co 8h 0.171100 0.743170 0.670380 1.37 . .
12 Co 8h 0.828900 0.256830 0.329620 1.37 . .
13 Co 8h 0.828900 0.256830 0.670380 1.37 . .
14 Co 8h 0.171100 0.743170 0.329620 1.37 . .
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 2b 2 N 2b 4.92 .
1 N 2b 3 Co 4g 4.05 .
1 N 2b 4 Co 4g 4.05 .
1 N 2b 5 Co 4g 1.87 .
1 N 2b 6 Co 4g 1.87 .
1 N 2b 7 Co 8h 3.11 .
1 N 2b 8 Co 8h 3.11 .
1 N 2b 9 Co 8h 3.11 .
1 N 2b 10 Co 8h 3.11 .
1 N 2b 11 Co 8h 1.86 .
1 N 2b 12 Co 8h 1.86 .
1 N 2b 13 Co 8h 1.86 .
1 N 2b 14 Co 8h 1.86 .
2 N 2b 3 Co 4g 1.87 .
2 N 2b 4 Co 4g 1.87 .
2 N 2b 5 Co 4g 4.05 .
2 N 2b 6 Co 4g 4.05 .
2 N 2b 7 Co 8h 1.86 .
2 N 2b 8 Co 8h 1.86 .
2 N 2b 9 Co 8h 1.86 .
2 N 2b 10 Co 8h 1.86 .
2 N 2b 11 Co 8h 3.11 .
2 N 2b 12 Co 8h 3.11 .
2 N 2b 13 Co 8h 3.11 .
2 N 2b 14 Co 8h 3.11 .
3 Co 4g 4 Co 4g 2.45 .
3 Co 4g 5 Co 4g 4.46 .
3 Co 4g 6 Co 4g 4.46 .
3 Co 4g 7 Co 8h 2.53 .
3 Co 4g 8 Co 8h 2.53 .
3 Co 4g 9 Co 8h 2.53 .
3 Co 4g 10 Co 8h 2.53 .
3 Co 4g 11 Co 8h 3.59 .
3 Co 4g 12 Co 8h 2.55 .
3 Co 4g 13 Co 8h 2.55 .
3 Co 4g 14 Co 8h 3.59 .
4 Co 4g 5 Co 4g 4.46 .
4 Co 4g 6 Co 4g 4.46 .
4 Co 4g 7 Co 8h 2.53 .
4 Co 4g 8 Co 8h 2.53 .
4 Co 4g 9 Co 8h 2.53 .
4 Co 4g 10 Co 8h 2.53 .
4 Co 4g 11 Co 8h 2.55 .
4 Co 4g 12 Co 8h 3.59 .
4 Co 4g 13 Co 8h 3.59 .
4 Co 4g 14 Co 8h 2.55 .
5 Co 4g 6 Co 4g 2.45 .
5 Co 4g 7 Co 8h 3.59 .
5 Co 4g 8 Co 8h 2.55 .
5 Co 4g 9 Co 8h 2.55 .
5 Co 4g 10 Co 8h 3.59 .
5 Co 4g 11 Co 8h 2.53 .
5 Co 4g 12 Co 8h 2.53 .
5 Co 4g 13 Co 8h 2.53 .
5 Co 4g 14 Co 8h 2.53 .
6 Co 4g 7 Co 8h 2.55 .
6 Co 4g 8 Co 8h 3.59 .
6 Co 4g 9 Co 8h 3.59 .
6 Co 4g 10 Co 8h 2.55 .
6 Co 4g 11 Co 8h 2.53 .
6 Co 4g 12 Co 8h 2.53 .
6 Co 4g 13 Co 8h 2.53 .
6 Co 4g 14 Co 8h 2.53 .
7 Co 8h 8 Co 8h 3.65 .
7 Co 8h 9 Co 8h 2.54 .
7 Co 8h 10 Co 8h 2.63 .
7 Co 8h 11 Co 8h 2.52 .
7 Co 8h 12 Co 8h 4.46 .
7 Co 8h 13 Co 8h 2.55 .
7 Co 8h 14 Co 8h 4.44 .
8 Co 8h 9 Co 8h 2.63 .
8 Co 8h 10 Co 8h 2.54 .
8 Co 8h 11 Co 8h 4.46 .
8 Co 8h 12 Co 8h 2.52 .
8 Co 8h 13 Co 8h 4.44 .
8 Co 8h 14 Co 8h 2.55 .
9 Co 8h 10 Co 8h 3.65 .
9 Co 8h 11 Co 8h 2.55 .
9 Co 8h 12 Co 8h 4.44 .
9 Co 8h 13 Co 8h 2.52 .
9 Co 8h 14 Co 8h 4.46 .
10 Co 8h 11 Co 8h 4.44 .
10 Co 8h 12 Co 8h 2.55 .
10 Co 8h 13 Co 8h 4.46 .
10 Co 8h 14 Co 8h 2.52 .
11 Co 8h 12 Co 8h 3.65 .
11 Co 8h 13 Co 8h 2.54 .
11 Co 8h 14 Co 8h 2.63 .
12 Co 8h 13 Co 8h 2.63 .
12 Co 8h 14 Co 8h 2.54 .
13 Co 8h 14 Co 8h 3.65 .
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) = (14, 16, 8) 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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