Material:

Co3N

ID:

MMD-112

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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

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

4

Structure search

AGA search

Lattice parameters:

a (Å)

3.7015

b (Å)

11.2938

c (Å)

3.7743

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

157.781

Density (g/cm3)

8.032

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

109.0 meV/atom

Formation energy above hull

109.0 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

16.09 μB/cell

Averaged magnetic moment

1.01 μB/atom

Magnetic polarization, Js = μ0Ms

1.19 T (= 947.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.18 MJ/m3 (= -0.18 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.78 MJ/m3 (= -1.75 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.60 MJ/m3 (= -1.57 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.41

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4c 0.000000 0.086240 0.250000 0.05 . .
2 N 4c 0.000000 0.913760 0.750000 0.05 . .
3 N 4c 0.500000 0.586240 0.250000 0.05 . .
4 N 4c 0.500000 0.413760 0.750000 0.05 . .
5 Co 4c 0.000000 0.252770 0.250000 1.62 . .
6 Co 4c 0.000000 0.747230 0.750000 1.62 . .
7 Co 4c 0.500000 0.752770 0.250000 1.62 . .
8 Co 4c 0.500000 0.247230 0.750000 1.62 . .
9 Co 4c 0.000000 0.905100 0.250000 1.06 . .
10 Co 4c 0.000000 0.094900 0.750000 1.06 . .
11 Co 4c 0.500000 0.405100 0.250000 1.06 . .
12 Co 4c 0.500000 0.594900 0.750000 1.06 . .
13 Co 4c 0.000000 0.590560 0.250000 1.16 . .
14 Co 4c 0.000000 0.409440 0.750000 1.16 . .
15 Co 4c 0.500000 0.090560 0.250000 1.16 . .
16 Co 4c 0.500000 0.909440 0.750000 1.16 . .
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 4c 2 N 4c 2.71 .
1 N 4c 3 N 4c 5.94 .
1 N 4c 4 N 4c 4.55 .
1 N 4c 5 Co 4c 1.88 .
1 N 4c 6 Co 4c 4.27 .
1 N 4c 7 Co 4c 4.20 .
1 N 4c 8 Co 4c 3.21 .
1 N 4c 9 Co 4c 2.05 .
1 N 4c 10 Co 4c 1.89 .
1 N 4c 11 Co 4c 4.05 .
1 N 4c 12 Co 4c 6.15 .
1 N 4c 13 Co 4c 5.60 .
1 N 4c 14 Co 4c 4.11 .
1 N 4c 15 Co 4c 1.85 .
1 N 4c 16 Co 4c 3.31 .
2 N 4c 3 N 4c 4.55 .
2 N 4c 4 N 4c 5.94 .
2 N 4c 5 Co 4c 4.27 .
2 N 4c 6 Co 4c 1.88 .
2 N 4c 7 Co 4c 3.21 .
2 N 4c 8 Co 4c 4.20 .
2 N 4c 9 Co 4c 1.89 .
2 N 4c 10 Co 4c 2.05 .
2 N 4c 11 Co 4c 6.15 .
2 N 4c 12 Co 4c 4.05 .
2 N 4c 13 Co 4c 4.11 .
2 N 4c 14 Co 4c 5.60 .
2 N 4c 15 Co 4c 3.31 .
2 N 4c 16 Co 4c 1.85 .
3 N 4c 4 N 4c 2.71 .
3 N 4c 5 Co 4c 4.20 .
3 N 4c 6 Co 4c 3.21 .
3 N 4c 7 Co 4c 1.88 .
3 N 4c 8 Co 4c 4.27 .
3 N 4c 9 Co 4c 4.05 .
3 N 4c 10 Co 4c 6.15 .
3 N 4c 11 Co 4c 2.05 .
3 N 4c 12 Co 4c 1.89 .
3 N 4c 13 Co 4c 1.85 .
3 N 4c 14 Co 4c 3.31 .
3 N 4c 15 Co 4c 5.60 .
3 N 4c 16 Co 4c 4.11 .
4 N 4c 5 Co 4c 3.21 .
4 N 4c 6 Co 4c 4.20 .
4 N 4c 7 Co 4c 4.27 .
4 N 4c 8 Co 4c 1.88 .
4 N 4c 9 Co 4c 6.15 .
4 N 4c 10 Co 4c 4.05 .
4 N 4c 11 Co 4c 1.89 .
4 N 4c 12 Co 4c 2.05 .
4 N 4c 13 Co 4c 3.31 .
4 N 4c 14 Co 4c 1.85 .
4 N 4c 15 Co 4c 4.11 .
4 N 4c 16 Co 4c 5.60 .
5 Co 4c 6 Co 4c 5.89 .
5 Co 4c 7 Co 4c 5.94 .
5 Co 4c 8 Co 4c 2.64 .
5 Co 4c 9 Co 4c 3.93 .
5 Co 4c 10 Co 4c 2.60 .
5 Co 4c 11 Co 4c 2.53 .
5 Co 4c 12 Co 4c 4.68 .
5 Co 4c 13 Co 4c 3.81 .
5 Co 4c 14 Co 4c 2.59 .
5 Co 4c 15 Co 4c 2.60 .
5 Co 4c 16 Co 4c 4.69 .
6 Co 4c 7 Co 4c 2.64 .
6 Co 4c 8 Co 4c 5.94 .
6 Co 4c 9 Co 4c 2.60 .
6 Co 4c 10 Co 4c 3.93 .
6 Co 4c 11 Co 4c 4.68 .
6 Co 4c 12 Co 4c 2.53 .
6 Co 4c 13 Co 4c 2.59 .
6 Co 4c 14 Co 4c 3.81 .
6 Co 4c 15 Co 4c 4.69 .
6 Co 4c 16 Co 4c 2.60 .
7 Co 4c 8 Co 4c 5.89 .
7 Co 4c 9 Co 4c 2.53 .
7 Co 4c 10 Co 4c 4.68 .
7 Co 4c 11 Co 4c 3.93 .
7 Co 4c 12 Co 4c 2.60 .
7 Co 4c 13 Co 4c 2.60 .
7 Co 4c 14 Co 4c 4.69 .
7 Co 4c 15 Co 4c 3.81 .
7 Co 4c 16 Co 4c 2.59 .
8 Co 4c 9 Co 4c 4.68 .
8 Co 4c 10 Co 4c 2.53 .
8 Co 4c 11 Co 4c 2.60 .
8 Co 4c 12 Co 4c 3.93 .
8 Co 4c 13 Co 4c 4.69 .
8 Co 4c 14 Co 4c 2.60 .
8 Co 4c 15 Co 4c 2.59 .
8 Co 4c 16 Co 4c 3.81 .
9 Co 4c 10 Co 4c 2.86 .
9 Co 4c 11 Co 4c 5.94 .
9 Co 4c 12 Co 4c 4.39 .
9 Co 4c 13 Co 4c 3.55 .
9 Co 4c 14 Co 4c 5.91 .
9 Co 4c 15 Co 4c 2.80 .
9 Co 4c 16 Co 4c 2.64 .
10 Co 4c 11 Co 4c 4.39 .
10 Co 4c 12 Co 4c 5.94 .
10 Co 4c 13 Co 4c 5.91 .
10 Co 4c 14 Co 4c 3.55 .
10 Co 4c 15 Co 4c 2.64 .
10 Co 4c 16 Co 4c 2.80 .
11 Co 4c 12 Co 4c 2.86 .
11 Co 4c 13 Co 4c 2.80 .
11 Co 4c 14 Co 4c 2.64 .
11 Co 4c 15 Co 4c 3.55 .
11 Co 4c 16 Co 4c 5.91 .
12 Co 4c 13 Co 4c 2.64 .
12 Co 4c 14 Co 4c 2.80 .
12 Co 4c 15 Co 4c 5.91 .
12 Co 4c 16 Co 4c 3.55 .
13 Co 4c 14 Co 4c 2.78 .
13 Co 4c 15 Co 4c 5.94 .
13 Co 4c 16 Co 4c 4.47 .
14 Co 4c 15 Co 4c 4.47 .
14 Co 4c 16 Co 4c 5.94 .
15 Co 4c 16 Co 4c 2.78 .
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) = (16, 6, 16) 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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