Material:

Co3N

ID:

MMD-115

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)

3.5380

b (Å)

17.6014

c (Å)

2.5888

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

161.213

Density (g/cm3)

7.861

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

127.4 meV/atom

Formation energy above hull

127.4 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

11.54 μB/cell

Averaged magnetic moment

0.72 μB/atom

Magnetic polarization, Js = μ0Ms

0.83 T (= 660.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.01 MJ/m3 (= 0.01 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.75 MJ/m3 (= -0.75 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.76 MJ/m3 (= -0.77 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.16

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 0.928720 0.250000 -0.04 . .
2 N 4c 0.000000 0.071280 0.750000 -0.04 . .
3 N 4c 0.500000 0.428720 0.250000 -0.04 . .
4 N 4c 0.500000 0.571280 0.750000 -0.04 . .
5 Co 4c 0.000000 0.439110 0.250000 0.38 . .
6 Co 4c 0.000000 0.560890 0.750000 0.38 . .
7 Co 4c 0.500000 0.939110 0.250000 0.39 . .
8 Co 4c 0.500000 0.060890 0.750000 0.39 . .
9 Co 4c 0.000000 0.144960 0.250000 0.83 . .
10 Co 4c 0.000000 0.855040 0.750000 0.83 . .
11 Co 4c 0.500000 0.644960 0.250000 0.83 . .
12 Co 4c 0.500000 0.355040 0.750000 0.83 . .
13 Co 4c 0.000000 0.284240 0.250000 1.64 . .
14 Co 4c 0.000000 0.715760 0.750000 1.64 . .
15 Co 4c 0.500000 0.784240 0.250000 1.64 . .
16 Co 4c 0.500000 0.215760 0.750000 1.64 . .
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 2.82 .
1 N 4c 3 N 4c 8.98 .
1 N 4c 4 N 4c 6.66 .
1 N 4c 5 Co 4c 8.62 .
1 N 4c 6 Co 4c 6.60 .
1 N 4c 7 Co 4c 1.78 .
1 N 4c 8 Co 4c 3.20 .
1 N 4c 9 Co 4c 3.81 .
1 N 4c 10 Co 4c 1.83 .
1 N 4c 11 Co 4c 5.30 .
1 N 4c 12 Co 4c 7.82 .
1 N 4c 13 Co 4c 6.26 .
1 N 4c 14 Co 4c 3.97 .
1 N 4c 15 Co 4c 3.10 .
1 N 4c 16 Co 4c 5.51 .
2 N 4c 3 N 4c 6.66 .
2 N 4c 4 N 4c 8.98 .
2 N 4c 5 Co 4c 6.60 .
2 N 4c 6 Co 4c 8.62 .
2 N 4c 7 Co 4c 3.20 .
2 N 4c 8 Co 4c 1.78 .
2 N 4c 9 Co 4c 1.83 .
2 N 4c 10 Co 4c 3.81 .
2 N 4c 11 Co 4c 7.82 .
2 N 4c 12 Co 4c 5.30 .
2 N 4c 13 Co 4c 3.97 .
2 N 4c 14 Co 4c 6.26 .
2 N 4c 15 Co 4c 5.51 .
2 N 4c 16 Co 4c 3.10 .
3 N 4c 4 N 4c 2.82 .
3 N 4c 5 Co 4c 1.78 .
3 N 4c 6 Co 4c 3.20 .
3 N 4c 7 Co 4c 8.62 .
3 N 4c 8 Co 4c 6.60 .
3 N 4c 9 Co 4c 5.30 .
3 N 4c 10 Co 4c 7.82 .
3 N 4c 11 Co 4c 3.81 .
3 N 4c 12 Co 4c 1.83 .
3 N 4c 13 Co 4c 3.10 .
3 N 4c 14 Co 4c 5.51 .
3 N 4c 15 Co 4c 6.26 .
3 N 4c 16 Co 4c 3.97 .
4 N 4c 5 Co 4c 3.20 .
4 N 4c 6 Co 4c 1.78 .
4 N 4c 7 Co 4c 6.60 .
4 N 4c 8 Co 4c 8.62 .
4 N 4c 9 Co 4c 7.82 .
4 N 4c 10 Co 4c 5.30 .
4 N 4c 11 Co 4c 1.83 .
4 N 4c 12 Co 4c 3.81 .
4 N 4c 13 Co 4c 5.51 .
4 N 4c 14 Co 4c 3.10 .
4 N 4c 15 Co 4c 3.97 .
4 N 4c 16 Co 4c 6.26 .
5 Co 4c 6 Co 4c 2.50 .
5 Co 4c 7 Co 4c 8.98 .
5 Co 4c 8 Co 4c 7.01 .
5 Co 4c 9 Co 4c 5.18 .
5 Co 4c 10 Co 4c 7.43 .
5 Co 4c 11 Co 4c 4.03 .
5 Co 4c 12 Co 4c 2.64 .
5 Co 4c 13 Co 4c 2.73 .
5 Co 4c 14 Co 4c 5.04 .
5 Co 4c 15 Co 4c 6.33 .
5 Co 4c 16 Co 4c 4.50 .
6 Co 4c 7 Co 4c 7.01 .
6 Co 4c 8 Co 4c 8.98 .
6 Co 4c 9 Co 4c 7.43 .
6 Co 4c 10 Co 4c 5.18 .
6 Co 4c 11 Co 4c 2.64 .
6 Co 4c 12 Co 4c 4.03 .
6 Co 4c 13 Co 4c 5.04 .
6 Co 4c 14 Co 4c 2.73 .
6 Co 4c 15 Co 4c 4.50 .
6 Co 4c 16 Co 4c 6.33 .
7 Co 4c 8 Co 4c 2.50 .
7 Co 4c 9 Co 4c 4.03 .
7 Co 4c 10 Co 4c 2.64 .
7 Co 4c 11 Co 4c 5.18 .
7 Co 4c 12 Co 4c 7.43 .
7 Co 4c 13 Co 4c 6.33 .
7 Co 4c 14 Co 4c 4.50 .
7 Co 4c 15 Co 4c 2.73 .
7 Co 4c 16 Co 4c 5.04 .
8 Co 4c 9 Co 4c 2.64 .
8 Co 4c 10 Co 4c 4.03 .
8 Co 4c 11 Co 4c 7.43 .
8 Co 4c 12 Co 4c 5.18 .
8 Co 4c 13 Co 4c 4.50 .
8 Co 4c 14 Co 4c 6.33 .
8 Co 4c 15 Co 4c 5.04 .
8 Co 4c 16 Co 4c 2.73 .
9 Co 4c 10 Co 4c 5.26 .
9 Co 4c 11 Co 4c 8.98 .
9 Co 4c 12 Co 4c 4.30 .
9 Co 4c 13 Co 4c 2.45 .
9 Co 4c 14 Co 4c 7.66 .
9 Co 4c 15 Co 4c 6.59 .
9 Co 4c 16 Co 4c 2.52 .
10 Co 4c 11 Co 4c 4.30 .
10 Co 4c 12 Co 4c 8.98 .
10 Co 4c 13 Co 4c 7.66 .
10 Co 4c 14 Co 4c 2.45 .
10 Co 4c 15 Co 4c 2.52 .
10 Co 4c 16 Co 4c 6.59 .
11 Co 4c 12 Co 4c 5.26 .
11 Co 4c 13 Co 4c 6.59 .
11 Co 4c 14 Co 4c 2.52 .
11 Co 4c 15 Co 4c 2.45 .
11 Co 4c 16 Co 4c 7.66 .
12 Co 4c 13 Co 4c 2.52 .
12 Co 4c 14 Co 4c 6.59 .
12 Co 4c 15 Co 4c 7.66 .
12 Co 4c 16 Co 4c 2.45 .
13 Co 4c 14 Co 4c 7.70 .
13 Co 4c 15 Co 4c 8.98 .
13 Co 4c 16 Co 4c 2.50 .
14 Co 4c 15 Co 4c 2.50 .
14 Co 4c 16 Co 4c 8.98 .
15 Co 4c 16 Co 4c 7.70 .
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) = (18, 4, 24) 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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