Material:

Co6N

ID:

MMD-135

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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

4.4456

b (Å)

5.1738

c (Å)

6.4614

α (deg.)

78.305

β (deg.)

83.118

γ (deg.)

89.895

Volume (Å3)

144.444

Density (g/cm3)

8.452

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

64.9 meV/atom

Formation energy above hull

64.9 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

17.96 μB/cell

Averaged magnetic moment

1.28 μB/atom

Magnetic polarization, Js = μ0Ms

1.45 T (= 1153.9 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 0.796270 0.206040 0.173980 0.04 . .
2 N 2i 0.203730 0.793960 0.826020 0.04 . .
3 Co 2i 0.115120 0.167280 0.344200 1.53 . .
4 Co 2i 0.884880 0.832720 0.655800 1.53 . .
5 Co 1a 0.000000 0.000000 0.000000 1.19 . .
6 Co 2i 0.398150 0.572350 0.660660 1.35 . .
7 Co 2i 0.601850 0.427650 0.339340 1.35 . .
8 Co 2i 0.115580 0.661130 0.343510 1.79 . .
9 Co 2i 0.884420 0.338870 0.656490 1.79 . .
10 Co 2i 0.599920 0.901070 0.338860 1.41 . .
11 Co 2i 0.400080 0.098930 0.661140 1.41 . .
12 Co 2i 0.499380 0.251250 0.990560 1.51 . .
13 Co 2i 0.500620 0.748750 0.009440 1.51 . .
14 Co 1c 0.000000 0.500000 0.000000 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 3.72 .
1 N 2i 3 Co 2i 1.88 .
1 N 2i 4 Co 2i 3.38 .
1 N 2i 5 Co 1a 1.86 .
1 N 2i 6 Co 2i 4.07 .
1 N 2i 7 Co 2i 1.86 .
1 N 2i 8 Co 2i 3.19 .
1 N 2i 9 Co 2i 3.25 .
1 N 2i 10 Co 2i 1.87 .
1 N 2i 11 Co 2i 3.36 .
1 N 2i 12 Co 2i 1.86 .
1 N 2i 13 Co 2i 3.13 .
1 N 2i 14 Co 1c 1.86 .
2 N 2i 3 Co 2i 3.38 .
2 N 2i 4 Co 2i 1.88 .
2 N 2i 5 Co 1a 1.86 .
2 N 2i 6 Co 2i 1.86 .
2 N 2i 7 Co 2i 4.07 .
2 N 2i 8 Co 2i 3.25 .
2 N 2i 9 Co 2i 3.19 .
2 N 2i 10 Co 2i 3.36 .
2 N 2i 11 Co 2i 1.87 .
2 N 2i 12 Co 2i 3.13 .
2 N 2i 13 Co 2i 1.86 .
2 N 2i 14 Co 1c 1.86 .
3 Co 2i 4 Co 2i 2.49 .
3 Co 2i 5 Co 1a 2.65 .
3 Co 2i 6 Co 2i 3.54 .
3 Co 2i 7 Co 2i 2.54 .
3 Co 2i 8 Co 2i 2.55 .
3 Co 2i 9 Co 2i 2.48 .
3 Co 2i 10 Co 2i 2.56 .
3 Co 2i 11 Co 2i 2.50 .
3 Co 2i 12 Co 2i 2.64 .
3 Co 2i 13 Co 2i 3.63 .
3 Co 2i 14 Co 1c 2.62 .
4 Co 2i 5 Co 1a 2.65 .
4 Co 2i 6 Co 2i 2.54 .
4 Co 2i 7 Co 2i 3.54 .
4 Co 2i 8 Co 2i 2.48 .
4 Co 2i 9 Co 2i 2.55 .
4 Co 2i 10 Co 2i 2.50 .
4 Co 2i 11 Co 2i 2.56 .
4 Co 2i 12 Co 2i 3.63 .
4 Co 2i 13 Co 2i 2.64 .
4 Co 2i 14 Co 1c 2.62 .
5 Co 1a 6 Co 2i 3.63 .
5 Co 1a 7 Co 2i 3.63 .
5 Co 1a 8 Co 2i 2.64 .
5 Co 1a 9 Co 2i 2.64 .
5 Co 1a 10 Co 2i 2.61 .
5 Co 1a 11 Co 2i 2.61 .
5 Co 1a 12 Co 2i 2.56 .
5 Co 1a 13 Co 2i 2.56 .
5 Co 1a 14 Co 1c 2.59 .
6 Co 2i 7 Co 2i 2.42 .
6 Co 2i 8 Co 2i 2.49 .
6 Co 2i 9 Co 2i 2.47 .
6 Co 2i 10 Co 2i 2.48 .
6 Co 2i 11 Co 2i 2.45 .
6 Co 2i 12 Co 2i 2.51 .
6 Co 2i 13 Co 2i 2.68 .
6 Co 2i 14 Co 1c 2.61 .
7 Co 2i 8 Co 2i 2.47 .
7 Co 2i 9 Co 2i 2.49 .
7 Co 2i 10 Co 2i 2.45 .
7 Co 2i 11 Co 2i 2.48 .
7 Co 2i 12 Co 2i 2.68 .
7 Co 2i 13 Co 2i 2.51 .
7 Co 2i 14 Co 1c 2.61 .
8 Co 2i 9 Co 2i 2.46 .
8 Co 2i 10 Co 2i 2.48 .
8 Co 2i 11 Co 2i 3.53 .
8 Co 2i 12 Co 2i 3.69 .
8 Co 2i 13 Co 2i 2.55 .
8 Co 2i 14 Co 1c 2.63 .
9 Co 2i 10 Co 2i 3.53 .
9 Co 2i 11 Co 2i 2.48 .
9 Co 2i 12 Co 2i 2.55 .
9 Co 2i 13 Co 2i 3.69 .
9 Co 2i 14 Co 1c 2.63 .
10 Co 2i 11 Co 2i 2.57 .
10 Co 2i 12 Co 2i 2.67 .
10 Co 2i 13 Co 2i 2.50 .
10 Co 2i 14 Co 1c 3.63 .
11 Co 2i 12 Co 2i 2.50 .
11 Co 2i 13 Co 2i 2.67 .
11 Co 2i 14 Co 1c 3.63 .
12 Co 2i 13 Co 2i 2.58 .
12 Co 2i 14 Co 1c 2.56 .
13 Co 2i 14 Co 1c 2.56 .
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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