Material:

Co3N

ID:

MMD-111

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)

2.6180

b (Å)

17.0149

c (Å)

3.5801

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

159.475

Density (g/cm3)

7.947

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

97.1 meV/atom

Formation energy above hull

97.1 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

9.42 μB/cell

Averaged magnetic moment

0.59 μB/atom

Magnetic polarization, Js = μ0Ms

0.69 T (= 549.1 emu/cm3)

LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.89 MJ/m3 (= -0.88 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.47 MJ/m3 (= -1.46 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.58 MJ/m3 (= -0.57 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

1.55


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 0.933290 0.250000 -0.03 . .
2 N 4c 0.000000 0.066710 0.750000 -0.03 . .
3 N 4c 0.500000 0.433290 0.250000 -0.03 . .
4 N 4c 0.500000 0.566710 0.750000 -0.03 . .
5 Co 4c 0.000000 0.215810 0.250000 1.67 . .
6 Co 4c 0.000000 0.784190 0.750000 1.67 . .
7 Co 4c 0.500000 0.715810 0.250000 1.67 . .
8 Co 4c 0.500000 0.284190 0.750000 1.67 . .
9 Co 4c 0.000000 0.047810 0.250000 -0.11 . .
10 Co 4c 0.000000 0.952190 0.750000 -0.11 . .
11 Co 4c 0.500000 0.547810 0.250000 -0.11 . .
12 Co 4c 0.500000 0.452190 0.750000 -0.11 . .
13 Co 4c 0.000000 0.358380 0.250000 0.79 . .
14 Co 4c 0.000000 0.641620 0.750000 0.79 . .
15 Co 4c 0.500000 0.858380 0.250000 0.79 . .
16 Co 4c 0.500000 0.141620 0.750000 0.79 . .
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.)

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 2.89 .
1 N 4c 3 N 4c 8.61 .
1 N 4c 4 N 4c 6.62 .
1 N 4c 5 Co 4c 4.81 .
1 N 4c 6 Co 4c 3.10 .
1 N 4c 7 Co 4c 3.93 .
1 N 4c 8 Co 4c 6.37 .
1 N 4c 9 Co 4c 1.95 .
1 N 4c 10 Co 4c 1.82 .
1 N 4c 11 Co 4c 6.69 .
1 N 4c 12 Co 4c 8.48 .
1 N 4c 13 Co 4c 7.23 .
1 N 4c 14 Co 4c 5.28 .
1 N 4c 15 Co 4c 1.83 .
1 N 4c 16 Co 4c 4.18 .
2 N 4c 3 N 4c 6.62 .
2 N 4c 4 N 4c 8.61 .
2 N 4c 5 Co 4c 3.10 .
2 N 4c 6 Co 4c 4.81 .
2 N 4c 7 Co 4c 6.37 .
2 N 4c 8 Co 4c 3.93 .
2 N 4c 9 Co 4c 1.82 .
2 N 4c 10 Co 4c 1.95 .
2 N 4c 11 Co 4c 8.48 .
2 N 4c 12 Co 4c 6.69 .
2 N 4c 13 Co 4c 5.28 .
2 N 4c 14 Co 4c 7.23 .
2 N 4c 15 Co 4c 4.18 .
2 N 4c 16 Co 4c 1.83 .
3 N 4c 4 N 4c 2.89 .
3 N 4c 5 Co 4c 3.93 .
3 N 4c 6 Co 4c 6.37 .
3 N 4c 7 Co 4c 4.81 .
3 N 4c 8 Co 4c 3.10 .
3 N 4c 9 Co 4c 6.69 .
3 N 4c 10 Co 4c 8.48 .
3 N 4c 11 Co 4c 1.95 .
3 N 4c 12 Co 4c 1.82 .
3 N 4c 13 Co 4c 1.83 .
3 N 4c 14 Co 4c 4.18 .
3 N 4c 15 Co 4c 7.23 .
3 N 4c 16 Co 4c 5.28 .
4 N 4c 5 Co 4c 6.37 .
4 N 4c 6 Co 4c 3.93 .
4 N 4c 7 Co 4c 3.10 .
4 N 4c 8 Co 4c 4.81 .
4 N 4c 9 Co 4c 8.48 .
4 N 4c 10 Co 4c 6.69 .
4 N 4c 11 Co 4c 1.82 .
4 N 4c 12 Co 4c 1.95 .
4 N 4c 13 Co 4c 4.18 .
4 N 4c 14 Co 4c 1.83 .
4 N 4c 15 Co 4c 5.28 .
4 N 4c 16 Co 4c 7.23 .
5 Co 4c 6 Co 4c 7.56 .
5 Co 4c 7 Co 4c 8.61 .
5 Co 4c 8 Co 4c 2.50 .
5 Co 4c 9 Co 4c 2.86 .
5 Co 4c 10 Co 4c 4.83 .
5 Co 4c 11 Co 4c 5.80 .
5 Co 4c 12 Co 4c 4.59 .
5 Co 4c 13 Co 4c 2.43 .
5 Co 4c 14 Co 4c 7.46 .
5 Co 4c 15 Co 4c 6.22 .
5 Co 4c 16 Co 4c 2.55 .
6 Co 4c 7 Co 4c 2.50 .
6 Co 4c 8 Co 4c 8.61 .
6 Co 4c 9 Co 4c 4.83 .
6 Co 4c 10 Co 4c 2.86 .
6 Co 4c 11 Co 4c 4.59 .
6 Co 4c 12 Co 4c 5.80 .
6 Co 4c 13 Co 4c 7.46 .
6 Co 4c 14 Co 4c 2.43 .
6 Co 4c 15 Co 4c 2.55 .
6 Co 4c 16 Co 4c 6.22 .
7 Co 4c 8 Co 4c 7.56 .
7 Co 4c 9 Co 4c 5.80 .
7 Co 4c 10 Co 4c 4.59 .
7 Co 4c 11 Co 4c 2.86 .
7 Co 4c 12 Co 4c 4.83 .
7 Co 4c 13 Co 4c 6.22 .
7 Co 4c 14 Co 4c 2.55 .
7 Co 4c 15 Co 4c 2.43 .
7 Co 4c 16 Co 4c 7.46 .
8 Co 4c 9 Co 4c 4.59 .
8 Co 4c 10 Co 4c 5.80 .
8 Co 4c 11 Co 4c 4.83 .
8 Co 4c 12 Co 4c 2.86 .
8 Co 4c 13 Co 4c 2.55 .
8 Co 4c 14 Co 4c 6.22 .
8 Co 4c 15 Co 4c 7.46 .
8 Co 4c 16 Co 4c 2.43 .
9 Co 4c 10 Co 4c 2.42 .
9 Co 4c 11 Co 4c 8.61 .
9 Co 4c 12 Co 4c 7.23 .
9 Co 4c 13 Co 4c 5.28 .
9 Co 4c 14 Co 4c 7.14 .
9 Co 4c 15 Co 4c 3.48 .
9 Co 4c 16 Co 4c 2.73 .
10 Co 4c 11 Co 4c 7.23 .
10 Co 4c 12 Co 4c 8.61 .
10 Co 4c 13 Co 4c 7.14 .
10 Co 4c 14 Co 4c 5.28 .
10 Co 4c 15 Co 4c 2.73 .
10 Co 4c 16 Co 4c 3.48 .
11 Co 4c 12 Co 4c 2.42 .
11 Co 4c 13 Co 4c 3.48 .
11 Co 4c 14 Co 4c 2.73 .
11 Co 4c 15 Co 4c 5.28 .
11 Co 4c 16 Co 4c 7.14 .
12 Co 4c 13 Co 4c 2.73 .
12 Co 4c 14 Co 4c 3.48 .
12 Co 4c 15 Co 4c 7.14 .
12 Co 4c 16 Co 4c 5.28 .
13 Co 4c 14 Co 4c 5.14 .
13 Co 4c 15 Co 4c 8.61 .
13 Co 4c 16 Co 4c 4.30 .
14 Co 4c 15 Co 4c 4.30 .
14 Co 4c 16 Co 4c 8.61 .
15 Co 4c 16 Co 4c 5.14 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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) = (24, 4, 18) 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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