Material:

Co4N

ID:

MMD-119

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)

4.5062

b (Å)

4.2467

c (Å)

5.2095

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

99.690

Density (g/cm3)

8.320

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

77.7 meV/atom

Formation energy above hull

77.7 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

9.59 μB/cell

Averaged magnetic moment

0.96 μB/atom

Magnetic polarization, Js = μ0Ms

1.12 T (= 891.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.10 MJ/m3 (= -0.06 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.28 MJ/m3 (= -0.18 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.18 MJ/m3 (= -0.11 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.32

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 0.879400 -0.02 . .
2 N 2a 0.500000 0.500000 0.120600 -0.02 . .
3 Co 4c 0.169670 0.754600 0.136220 0.89 . .
4 Co 4c 0.830330 0.245400 0.136220 0.89 . .
5 Co 4c 0.330330 0.254600 0.863780 0.89 . .
6 Co 4c 0.669670 0.745400 0.863780 0.89 . .
7 Co 4c 0.340560 0.247680 0.387880 1.46 . .
8 Co 4c 0.659440 0.752320 0.387880 1.46 . .
9 Co 4c 0.159440 0.747680 0.612120 1.46 . .
10 Co 4c 0.840560 0.252320 0.612120 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 3.34 .
1 N 2a 3 Co 4c 1.86 .
1 N 2a 4 Co 4c 1.86 .
1 N 2a 5 Co 4c 1.84 .
1 N 2a 6 Co 4c 1.84 .
1 N 2a 7 Co 4c 3.17 .
1 N 2a 8 Co 4c 3.17 .
1 N 2a 9 Co 4c 1.90 .
1 N 2a 10 Co 4c 1.90 .
2 N 2a 3 Co 4c 1.84 .
2 N 2a 4 Co 4c 1.84 .
2 N 2a 5 Co 4c 1.86 .
2 N 2a 6 Co 4c 1.86 .
2 N 2a 7 Co 4c 1.90 .
2 N 2a 8 Co 4c 1.90 .
2 N 2a 9 Co 4c 3.17 .
2 N 2a 10 Co 4c 3.17 .
3 Co 4c 4 Co 4c 2.59 .
3 Co 4c 5 Co 4c 2.65 .
3 Co 4c 6 Co 4c 2.66 .
3 Co 4c 7 Co 4c 2.59 .
3 Co 4c 8 Co 4c 2.57 .
3 Co 4c 9 Co 4c 2.48 .
3 Co 4c 10 Co 4c 3.58 .
4 Co 4c 5 Co 4c 2.66 .
4 Co 4c 6 Co 4c 2.65 .
4 Co 4c 7 Co 4c 2.57 .
4 Co 4c 8 Co 4c 2.59 .
4 Co 4c 9 Co 4c 3.58 .
4 Co 4c 10 Co 4c 2.48 .
5 Co 4c 6 Co 4c 2.59 .
5 Co 4c 7 Co 4c 2.48 .
5 Co 4c 8 Co 4c 3.58 .
5 Co 4c 9 Co 4c 2.59 .
5 Co 4c 10 Co 4c 2.57 .
6 Co 4c 7 Co 4c 3.58 .
6 Co 4c 8 Co 4c 2.48 .
6 Co 4c 9 Co 4c 2.57 .
6 Co 4c 10 Co 4c 2.59 .
7 Co 4c 8 Co 4c 2.55 .
7 Co 4c 9 Co 4c 2.56 .
7 Co 4c 10 Co 4c 2.54 .
8 Co 4c 9 Co 4c 2.54 .
8 Co 4c 10 Co 4c 2.56 .
9 Co 4c 10 Co 4c 2.55 .
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) = (14, 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

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