Material:

Co4N

ID:

MMD-125

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

51

Hermann-Mauguin

Pmma

Hall

-P 2a 2a

Point group

mmm

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

5

Structure search

AGA search

Lattice parameters:

a (Å)

3.7270

b (Å)

3.6835

c (Å)

7.3239

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

100.546

Density (g/cm3)

8.249

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

87.8 meV/atom

Formation energy above hull

87.8 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

10.63 μB/cell

Averaged magnetic moment

1.06 μB/atom

Magnetic polarization, Js = μ0Ms

1.23 T (= 978.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.19 MJ/m3 (= -0.12 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.44 MJ/m3 (= -0.27 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.25 MJ/m3 (= -0.16 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.39

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2e 0.250000 0.000000 0.867130 0.04 . .
2 N 2e 0.750000 0.000000 0.132870 0.04 . .
3 Co 2f 0.250000 0.500000 0.390410 1.78 . .
4 Co 2f 0.750000 0.500000 0.609590 1.78 . .
5 Co 2f 0.250000 0.500000 0.859800 1.09 . .
6 Co 2f 0.750000 0.500000 0.140200 1.09 . .
7 Co 2e 0.250000 0.000000 0.609300 1.41 . .
8 Co 2e 0.750000 0.000000 0.390700 1.41 . .
9 Co 2e 0.250000 0.000000 0.148030 0.86 . .
10 Co 2e 0.750000 0.000000 0.851970 0.86 . .
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 2e 2 N 2e 2.69 .
1 N 2e 3 Co 2f 3.95 .
1 N 2e 4 Co 2f 3.23 .
1 N 2e 5 Co 2f 1.84 .
1 N 2e 6 Co 2f 3.30 .
1 N 2e 7 Co 2e 1.89 .
1 N 2e 8 Co 2e 3.96 .
1 N 2e 9 Co 2e 2.06 .
1 N 2e 10 Co 2e 1.87 .
2 N 2e 3 Co 2f 3.23 .
2 N 2e 4 Co 2f 3.95 .
2 N 2e 5 Co 2f 3.30 .
2 N 2e 6 Co 2f 1.84 .
2 N 2e 7 Co 2e 3.96 .
2 N 2e 8 Co 2e 1.89 .
2 N 2e 9 Co 2e 1.87 .
2 N 2e 10 Co 2e 2.06 .
3 Co 2f 4 Co 2f 2.46 .
3 Co 2f 5 Co 2f 3.44 .
3 Co 2f 6 Co 2f 2.61 .
3 Co 2f 7 Co 2e 2.44 .
3 Co 2f 8 Co 2e 2.62 .
3 Co 2f 9 Co 2e 2.56 .
3 Co 2f 10 Co 2e 4.28 .
4 Co 2f 5 Co 2f 2.61 .
4 Co 2f 6 Co 2f 3.44 .
4 Co 2f 7 Co 2e 2.62 .
4 Co 2f 8 Co 2e 2.44 .
4 Co 2f 9 Co 2e 4.28 .
4 Co 2f 10 Co 2e 2.56 .
5 Co 2f 6 Co 2f 2.77 .
5 Co 2f 7 Co 2e 2.60 .
5 Co 2f 8 Co 2e 4.32 .
5 Co 2f 9 Co 2e 2.80 .
5 Co 2f 10 Co 2e 2.62 .
6 Co 2f 7 Co 2e 4.32 .
6 Co 2f 8 Co 2e 2.60 .
6 Co 2f 9 Co 2e 2.62 .
6 Co 2f 10 Co 2e 2.80 .
7 Co 2e 8 Co 2e 2.46 .
7 Co 2e 9 Co 2e 3.38 .
7 Co 2e 10 Co 2e 2.58 .
8 Co 2e 9 Co 2e 2.58 .
8 Co 2e 10 Co 2e 3.38 .
9 Co 2e 10 Co 2e 2.86 .
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, 18, 8) 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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