Material:

Co4N

ID:

MMD-251

Explore database:

Compounds with the same formula: Co4N (26 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

18

Hermann-Mauguin

P2_12_12

Hall

P 2 2ab

Point group

222

Structure data:

Normalized formula

Co4N

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

4.1580

b (Å)

4.3770

c (Å)

5.0740

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

92.345

Density (g/cm3)

8.982

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

115.3 meV/atom

Formation energy above hull

115.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co4N

26 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.21 μB/cell

Averaged magnetic moment

0.82 μB/atom

Magnetic polarization, Js = μ0Ms

1.04 T (= 827.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.82 MJ/m3 (= -0.47 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.29 MJ/m3 (= -0.17 meV/cell)

Magnetic anisotropy constant, Kb-a

0.53 MJ/m3 (= 0.31 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.98

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 0.120940 -0.02 . .
2 N 2a 0.500000 0.500000 0.879060 -0.02 . .
3 Co 4c 0.746290 0.334280 0.140370 0.72 . .
4 Co 4c 0.253710 0.665720 0.140370 0.72 . .
5 Co 4c 0.753710 0.834280 0.859630 0.72 . .
6 Co 4c 0.246290 0.165720 0.859630 0.72 . .
7 Co 4c 0.252430 0.161240 0.385690 1.29 . .
8 Co 4c 0.747570 0.838760 0.385690 1.29 . .
9 Co 4c 0.247570 0.661240 0.614310 1.29 . .
10 Co 4c 0.752430 0.338760 0.614310 1.29 . .
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 3.26 .
1 N 2a 3 Co 4c 1.81 .
1 N 2a 4 Co 4c 1.81 .
1 N 2a 5 Co 4c 1.83 .
1 N 2a 6 Co 4c 1.83 .
1 N 2a 7 Co 4c 1.85 .
1 N 2a 8 Co 4c 1.85 .
1 N 2a 9 Co 4c 3.09 .
1 N 2a 10 Co 4c 3.09 .
2 N 2a 3 Co 4c 1.83 .
2 N 2a 4 Co 4c 1.83 .
2 N 2a 5 Co 4c 1.81 .
2 N 2a 6 Co 4c 1.81 .
2 N 2a 7 Co 4c 3.09 .
2 N 2a 8 Co 4c 3.09 .
2 N 2a 9 Co 4c 1.85 .
2 N 2a 10 Co 4c 1.85 .
3 Co 4c 4 Co 4c 2.51 .
3 Co 4c 5 Co 4c 2.61 .
3 Co 4c 6 Co 4c 2.63 .
3 Co 4c 7 Co 4c 2.52 .
3 Co 4c 8 Co 4c 2.50 .
3 Co 4c 9 Co 4c 3.48 .
3 Co 4c 10 Co 4c 2.40 .
4 Co 4c 5 Co 4c 2.63 .
4 Co 4c 6 Co 4c 2.61 .
4 Co 4c 7 Co 4c 2.50 .
4 Co 4c 8 Co 4c 2.52 .
4 Co 4c 9 Co 4c 2.40 .
4 Co 4c 10 Co 4c 3.48 .
5 Co 4c 6 Co 4c 2.51 .
5 Co 4c 7 Co 4c 3.48 .
5 Co 4c 8 Co 4c 2.40 .
5 Co 4c 9 Co 4c 2.52 .
5 Co 4c 10 Co 4c 2.50 .
6 Co 4c 7 Co 4c 2.40 .
6 Co 4c 8 Co 4c 3.48 .
6 Co 4c 9 Co 4c 2.50 .
6 Co 4c 10 Co 4c 2.52 .
7 Co 4c 8 Co 4c 2.50 .
7 Co 4c 9 Co 4c 2.48 .
7 Co 4c 10 Co 4c 2.50 .
8 Co 4c 9 Co 4c 2.50 .
8 Co 4c 10 Co 4c 2.48 .
9 Co 4c 10 Co 4c 2.50 .
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, 14, 12) 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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