Material:

Co6N

ID:

MMD-308

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

1

Hermann-Mauguin

P1

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

14

Structure search

AGA search

Lattice parameters:

a (Å)

6.4360

b (Å)

5.1370

c (Å)

4.4500

α (deg.)

90.020

β (deg.)

96.467

γ (deg.)

78.436

Volume (Å3)

143.184

Density (g/cm3)

8.526

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

59.1 meV/atom

Formation energy above hull

59.1 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

16.38 μB/cell

Averaged magnetic moment

1.17 μB/atom

Magnetic polarization, Js = μ0Ms

1.33 T (= 1058.4 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 1a 0.827470 0.544850 0.630420 -0.01 . .
2 N 1a 0.483850 0.130500 0.574640 -0.03 . .
3 Co 1a 0.663920 0.084500 0.258320 1.43 . .
4 Co 1a 0.660550 0.839110 0.780460 0.87 . .
5 Co 1a 0.000240 0.999960 0.999930 1.72 . .
6 Co 1a 0.315420 0.171170 0.891840 1.34 . .
7 Co 1a 0.320010 0.673310 0.894090 1.73 . .
8 Co 1a 0.662230 0.332290 0.780100 0.84 . .
9 Co 1a 0.318650 0.911320 0.370720 1.26 . .
10 Co 1a 0.006040 0.502670 0.000000 1.40 . .
11 Co 1a 0.993300 0.241160 0.478770 1.43 . .
12 Co 1a 0.320600 0.434760 0.371160 1.33 . .
13 Co 1a 0.000660 0.761150 0.483560 1.39 . .
14 Co 1a 0.658040 0.587190 0.255190 1.39 . .
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 1a 2 N 1a 3.35 .
1 N 1a 3 Co 1a 3.16 .
1 N 1a 4 Co 1a 1.84 .
1 N 1a 5 Co 1a 3.17 .
1 N 1a 6 Co 1a 3.42 .
1 N 1a 7 Co 1a 3.44 .
1 N 1a 8 Co 1a 1.84 .
1 N 1a 9 Co 1a 3.50 .
1 N 1a 10 Co 1a 1.88 .
1 N 1a 11 Co 1a 1.88 .
1 N 1a 12 Co 1a 3.44 .
1 N 1a 13 Co 1a 1.89 .
1 N 1a 14 Co 1a 1.88 .
2 N 1a 3 Co 1a 1.91 .
2 N 1a 4 Co 1a 1.86 .
2 N 1a 5 Co 1a 3.57 .
2 N 1a 6 Co 1a 1.86 .
2 N 1a 7 Co 1a 3.16 .
2 N 1a 8 Co 1a 1.86 .
2 N 1a 9 Co 1a 1.87 .
2 N 1a 10 Co 1a 3.94 .
2 N 1a 11 Co 1a 3.07 .
2 N 1a 12 Co 1a 1.87 .
2 N 1a 13 Co 1a 3.55 .
2 N 1a 14 Co 1a 3.19 .
3 Co 1a 4 Co 1a 2.47 .
3 Co 1a 5 Co 1a 2.53 .
3 Co 1a 6 Co 1a 2.58 .
3 Co 1a 7 Co 1a 3.61 .
3 Co 1a 8 Co 1a 2.48 .
3 Co 1a 9 Co 1a 2.65 .
3 Co 1a 10 Co 1a 3.61 .
3 Co 1a 11 Co 1a 2.51 .
3 Co 1a 12 Co 1a 2.65 .
3 Co 1a 13 Co 1a 2.56 .
3 Co 1a 14 Co 1a 2.56 .
4 Co 1a 5 Co 1a 2.58 .
4 Co 1a 6 Co 1a 2.61 .
4 Co 1a 7 Co 1a 2.60 .
4 Co 1a 8 Co 1a 2.54 .
4 Co 1a 9 Co 1a 2.66 .
4 Co 1a 10 Co 1a 2.62 .
4 Co 1a 11 Co 1a 3.62 .
4 Co 1a 12 Co 1a 3.65 .
4 Co 1a 13 Co 1a 2.65 .
4 Co 1a 14 Co 1a 2.48 .
5 Co 1a 6 Co 1a 2.46 .
5 Co 1a 7 Co 1a 2.47 .
5 Co 1a 8 Co 1a 2.58 .
5 Co 1a 9 Co 1a 2.45 .
5 Co 1a 10 Co 1a 2.55 .
5 Co 1a 11 Co 1a 2.46 .
5 Co 1a 12 Co 1a 3.50 .
5 Co 1a 13 Co 1a 2.48 .
5 Co 1a 14 Co 1a 3.62 .
6 Co 1a 7 Co 1a 2.55 .
6 Co 1a 8 Co 1a 2.63 .
6 Co 1a 9 Co 1a 2.51 .
6 Co 1a 10 Co 1a 2.44 .
6 Co 1a 11 Co 1a 2.58 .
6 Co 1a 12 Co 1a 2.53 .
6 Co 1a 13 Co 1a 3.57 .
6 Co 1a 14 Co 1a 3.61 .
7 Co 1a 8 Co 1a 2.62 .
7 Co 1a 9 Co 1a 2.45 .
7 Co 1a 10 Co 1a 2.45 .
7 Co 1a 11 Co 1a 3.61 .
7 Co 1a 12 Co 1a 2.45 .
7 Co 1a 13 Co 1a 2.56 .
7 Co 1a 14 Co 1a 2.52 .
8 Co 1a 9 Co 1a 3.68 .
8 Co 1a 10 Co 1a 2.63 .
8 Co 1a 11 Co 1a 2.61 .
8 Co 1a 12 Co 1a 2.66 .
8 Co 1a 13 Co 1a 3.63 .
8 Co 1a 14 Co 1a 2.49 .
9 Co 1a 10 Co 1a 3.48 .
9 Co 1a 11 Co 1a 2.51 .
9 Co 1a 12 Co 1a 2.45 .
9 Co 1a 13 Co 1a 2.43 .
9 Co 1a 14 Co 1a 2.57 .
10 Co 1a 11 Co 1a 2.54 .
10 Co 1a 12 Co 1a 2.43 .
10 Co 1a 13 Co 1a 2.53 .
10 Co 1a 14 Co 1a 2.58 .
11 Co 1a 12 Co 1a 2.59 .
11 Co 1a 13 Co 1a 2.46 .
11 Co 1a 14 Co 1a 2.60 .
12 Co 1a 13 Co 1a 2.48 .
12 Co 1a 14 Co 1a 2.56 .
13 Co 1a 14 Co 1a 2.64 .
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

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