Material:

Co4N

ID:

MMD-225

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

monoclinic

Space group number

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

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)

5.0426

b (Å)

4.5260

c (Å)

4.9350

α (deg.)

90.000

β (deg.)

62.743

γ (deg.)

90.000

Volume (Å3)

100.124

Density (g/cm3)

8.284

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

68.7 meV/atom

Formation energy above hull

68.7 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

9.32 μB/cell

Averaged magnetic moment

0.93 μB/atom

Magnetic polarization, Js = μ0Ms

1.08 T (= 859.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.26 MJ/m3 (= -0.79 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.68 MJ/m3 (= -0.43 meV/cell)

Magnetic anisotropy constant, Kb-a

0.58 MJ/m3 (= 0.36 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.17

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2c 0.000000 0.000000 0.500000 -0.02 . .
2 N 2c 0.000000 0.500000 0.000000 -0.02 . .
3 Co 4e 0.386050 0.661830 0.867680 1.49 . .
4 Co 4e 0.613950 0.338170 0.132320 1.49 . .
5 Co 4e 0.613950 0.161830 0.632320 1.49 . .
6 Co 4e 0.386050 0.838170 0.367680 1.49 . .
7 Co 4e 0.859510 0.829170 0.881240 0.81 . .
8 Co 4e 0.140490 0.170830 0.118760 0.81 . .
9 Co 4e 0.140490 0.329170 0.618760 0.81 . .
10 Co 4e 0.859510 0.670830 0.381240 0.81 . .
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 2c 2 N 2c 3.35 .
1 N 2c 3 Co 4e 3.17 .
1 N 2c 4 Co 4e 3.17 .
1 N 2c 5 Co 4e 1.89 .
1 N 2c 6 Co 4e 1.89 .
1 N 2c 7 Co 4e 1.85 .
1 N 2c 8 Co 4e 1.85 .
1 N 2c 9 Co 4e 1.86 .
1 N 2c 10 Co 4e 1.86 .
2 N 2c 3 Co 4e 1.89 .
2 N 2c 4 Co 4e 1.89 .
2 N 2c 5 Co 4e 3.17 .
2 N 2c 6 Co 4e 3.17 .
2 N 2c 7 Co 4e 1.86 .
2 N 2c 8 Co 4e 1.86 .
2 N 2c 9 Co 4e 1.85 .
2 N 2c 10 Co 4e 1.85 .
3 Co 4e 4 Co 4e 2.56 .
3 Co 4e 5 Co 4e 2.56 .
3 Co 4e 6 Co 4e 2.59 .
3 Co 4e 7 Co 4e 2.53 .
3 Co 4e 8 Co 4e 2.57 .
3 Co 4e 9 Co 4e 2.59 .
3 Co 4e 10 Co 4e 2.49 .
4 Co 4e 5 Co 4e 2.59 .
4 Co 4e 6 Co 4e 2.56 .
4 Co 4e 7 Co 4e 2.57 .
4 Co 4e 8 Co 4e 2.53 .
4 Co 4e 9 Co 4e 2.49 .
4 Co 4e 10 Co 4e 2.59 .
5 Co 4e 6 Co 4e 2.56 .
5 Co 4e 7 Co 4e 2.59 .
5 Co 4e 8 Co 4e 2.49 .
5 Co 4e 9 Co 4e 2.53 .
5 Co 4e 10 Co 4e 2.57 .
6 Co 4e 7 Co 4e 2.49 .
6 Co 4e 8 Co 4e 2.59 .
6 Co 4e 9 Co 4e 2.57 .
6 Co 4e 10 Co 4e 2.53 .
7 Co 4e 8 Co 4e 2.70 .
7 Co 4e 9 Co 4e 2.67 .
7 Co 4e 10 Co 4e 2.57 .
8 Co 4e 9 Co 4e 2.57 .
8 Co 4e 10 Co 4e 2.67 .
9 Co 4e 10 Co 4e 2.70 .
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) = (12, 12, 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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