Material:

Co3N

ID:

MMD-114

Explore database:

Compounds with the same formula: Co3N (19 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

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Co3N

The number of formula units per unit cell

4

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)

13.0053

b (Å)

2.6789

c (Å)

4.4656

α (deg.)

90.000

β (deg.)

96.295

γ (deg.)

90.000

Volume (Å3)

154.643

Density (g/cm3)

8.195

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

124.0 meV/atom

Formation energy above hull

124.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co3N

19 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

9.56 μB/cell

Averaged magnetic moment

0.60 μB/atom

Magnetic polarization, Js = μ0Ms

0.72 T (= 573.0 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 2a 0.000000 0.000000 0.000000 -0.01 . .
2 N 2a 0.500000 0.500000 0.000000 -0.01 . .
3 N 2a 0.670550 0.000000 0.553140 -0.01 . .
4 N 2a 0.170550 0.500000 0.553140 -0.01 . .
5 Co 2a 0.413030 0.000000 0.782630 1.27 . .
6 Co 2a 0.913030 0.500000 0.782630 1.27 . .
7 Co 2a 0.259450 0.000000 0.386300 1.25 . .
8 Co 2a 0.759450 0.500000 0.386300 1.25 . .
9 Co 2a 0.087420 0.000000 0.697190 -0.35 . .
10 Co 2a 0.587420 0.500000 0.697190 -0.35 . .
11 Co 2a 0.584040 0.000000 0.195820 -0.25 . .
12 Co 2a 0.084040 0.500000 0.195820 -0.25 . .
13 Co 2a 0.912550 0.000000 0.300110 1.32 . .
14 Co 2a 0.412550 0.500000 0.300110 1.32 . .
15 Co 2a 0.759330 0.000000 0.909560 1.46 . .
16 Co 2a 0.259330 0.500000 0.909560 1.46 . .
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 6.64 .
1 N 2a 3 N 2a 4.52 .
1 N 2a 4 N 2a 3.41 .
1 N 2a 5 Co 2a 5.56 .
1 N 2a 6 Co 2a 1.94 .
1 N 2a 7 Co 2a 3.62 .
1 N 2a 8 Co 2a 3.97 .
1 N 2a 9 Co 2a 1.86 .
1 N 2a 10 Co 2a 5.55 .
1 N 2a 11 Co 2a 5.57 .
1 N 2a 12 Co 2a 1.88 .
1 N 2a 13 Co 2a 1.85 .
1 N 2a 14 Co 2a 5.55 .
1 N 2a 15 Co 2a 3.11 .
1 N 2a 16 Co 2a 3.69 .
2 N 2a 3 N 2a 3.41 .
2 N 2a 4 N 2a 4.52 .
2 N 2a 5 Co 2a 1.94 .
2 N 2a 6 Co 2a 5.56 .
2 N 2a 7 Co 2a 3.97 .
2 N 2a 8 Co 2a 3.62 .
2 N 2a 9 Co 2a 5.55 .
2 N 2a 10 Co 2a 1.86 .
2 N 2a 11 Co 2a 1.88 .
2 N 2a 12 Co 2a 5.57 .
2 N 2a 13 Co 2a 5.55 .
2 N 2a 14 Co 2a 1.85 .
2 N 2a 15 Co 2a 3.69 .
2 N 2a 16 Co 2a 3.11 .
3 N 2a 4 N 2a 6.64 .
3 N 2a 5 Co 2a 3.61 .
3 N 2a 6 Co 2a 3.48 .
3 N 2a 7 Co 2a 5.32 .
3 N 2a 8 Co 2a 1.97 .
3 N 2a 9 Co 2a 5.39 .
3 N 2a 10 Co 2a 1.88 .
3 N 2a 11 Co 2a 1.85 .
3 N 2a 12 Co 2a 5.93 .
3 N 2a 13 Co 2a 3.46 .
3 N 2a 14 Co 2a 3.67 .
3 N 2a 15 Co 2a 1.86 .
3 N 2a 16 Co 2a 5.90 .
4 N 2a 5 Co 2a 3.48 .
4 N 2a 6 Co 2a 3.61 .
4 N 2a 7 Co 2a 1.97 .
4 N 2a 8 Co 2a 5.32 .
4 N 2a 9 Co 2a 1.88 .
4 N 2a 10 Co 2a 5.39 .
4 N 2a 11 Co 2a 5.93 .
4 N 2a 12 Co 2a 1.85 .
4 N 2a 13 Co 2a 3.67 .
4 N 2a 14 Co 2a 3.46 .
4 N 2a 15 Co 2a 5.90 .
4 N 2a 16 Co 2a 1.86 .
5 Co 2a 6 Co 2a 6.64 .
5 Co 2a 7 Co 2a 2.52 .
5 Co 2a 8 Co 2a 5.17 .
5 Co 2a 9 Co 2a 4.21 .
5 Co 2a 10 Co 2a 2.70 .
5 Co 2a 11 Co 2a 2.73 .
5 Co 2a 12 Co 2a 4.95 .
5 Co 2a 13 Co 2a 6.63 .
5 Co 2a 14 Co 2a 2.54 .
5 Co 2a 15 Co 2a 4.48 .
5 Co 2a 16 Co 2a 2.52 .
6 Co 2a 7 Co 2a 5.17 .
6 Co 2a 8 Co 2a 2.52 .
6 Co 2a 9 Co 2a 2.70 .
6 Co 2a 10 Co 2a 4.21 .
6 Co 2a 11 Co 2a 4.95 .
6 Co 2a 12 Co 2a 2.73 .
6 Co 2a 13 Co 2a 2.54 .
6 Co 2a 14 Co 2a 6.63 .
6 Co 2a 15 Co 2a 2.52 .
6 Co 2a 16 Co 2a 4.48 .
7 Co 2a 8 Co 2a 6.64 .
7 Co 2a 9 Co 2a 2.76 .
7 Co 2a 10 Co 2a 4.54 .
7 Co 2a 11 Co 2a 4.40 .
7 Co 2a 12 Co 2a 2.70 .
7 Co 2a 13 Co 2a 4.49 .
7 Co 2a 14 Co 2a 2.46 .
7 Co 2a 15 Co 2a 6.62 .
7 Co 2a 16 Co 2a 2.52 .
8 Co 2a 9 Co 2a 4.54 .
8 Co 2a 10 Co 2a 2.76 .
8 Co 2a 11 Co 2a 2.70 .
8 Co 2a 12 Co 2a 4.40 .
8 Co 2a 13 Co 2a 2.46 .
8 Co 2a 14 Co 2a 4.49 .
8 Co 2a 15 Co 2a 2.52 .
8 Co 2a 16 Co 2a 6.62 .
9 Co 2a 10 Co 2a 6.64 .
9 Co 2a 11 Co 2a 6.60 .
9 Co 2a 12 Co 2a 2.60 .
9 Co 2a 13 Co 2a 2.73 .
9 Co 2a 14 Co 2a 4.94 .
9 Co 2a 15 Co 2a 4.47 .
9 Co 2a 16 Co 2a 2.69 .
10 Co 2a 11 Co 2a 2.60 .
10 Co 2a 12 Co 2a 6.60 .
10 Co 2a 13 Co 2a 4.94 .
10 Co 2a 14 Co 2a 2.73 .
10 Co 2a 15 Co 2a 2.69 .
10 Co 2a 16 Co 2a 4.47 .
11 Co 2a 12 Co 2a 6.64 .
11 Co 2a 13 Co 2a 4.25 .
11 Co 2a 14 Co 2a 2.69 .
11 Co 2a 15 Co 2a 2.73 .
11 Co 2a 16 Co 2a 4.48 .
12 Co 2a 13 Co 2a 2.69 .
12 Co 2a 14 Co 2a 4.25 .
12 Co 2a 15 Co 2a 4.48 .
12 Co 2a 16 Co 2a 2.73 .
13 Co 2a 14 Co 2a 6.64 .
13 Co 2a 15 Co 2a 2.50 .
13 Co 2a 16 Co 2a 5.18 .
14 Co 2a 15 Co 2a 5.18 .
14 Co 2a 16 Co 2a 2.50 .
15 Co 2a 16 Co 2a 6.64 .
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

Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424
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