Material:

Co8N

ID:

MMD-262

Explore database:

Compounds with the same formula: Co8N (35 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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Co8N

The number of formula units per unit cell

1

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

3.6660

b (Å)

3.6660

c (Å)

7.0470

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

94.709

Density (g/cm3)

8.512

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

49.7 meV/atom

Formation energy above hull

49.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co8N

35 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.39 μB/cell

Averaged magnetic moment

1.38 μB/atom

Magnetic polarization, Js = μ0Ms

1.52 T (= 1209.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.20 MJ/m3 (= 0.12 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.33

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1a 0.000000 0.000000 0.000000 0.06 . .
2 Co 2h 0.500000 0.500000 0.267640 1.77 . .
3 Co 2h 0.500000 0.500000 0.732360 1.77 . .
4 Co 2f 0.000000 0.500000 0.000000 1.18 . .
5 Co 2f 0.500000 0.000000 0.000000 1.18 . .
6 Co 2g 0.000000 0.000000 0.733420 1.42 . .
7 Co 2g 0.000000 0.000000 0.266580 1.42 . .
8 Co 2e 0.000000 0.500000 0.500000 1.67 . .
9 Co 2e 0.500000 0.000000 0.500000 1.67 . .
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 1a 2 Co 2h 3.21 .
1 N 1a 3 Co 2h 3.21 .
1 N 1a 4 Co 2f 1.83 .
1 N 1a 5 Co 2f 1.83 .
1 N 1a 6 Co 2g 1.88 .
1 N 1a 7 Co 2g 1.88 .
1 N 1a 8 Co 2e 3.97 .
1 N 1a 9 Co 2e 3.97 .
2 Co 2h 3 Co 2h 3.27 .
2 Co 2h 4 Co 2f 2.63 .
2 Co 2h 5 Co 2f 2.63 .
2 Co 2h 6 Co 2g 4.18 .
2 Co 2h 7 Co 2g 2.59 .
2 Co 2h 8 Co 2e 2.46 .
2 Co 2h 9 Co 2e 2.46 .
3 Co 2h 4 Co 2f 2.63 .
3 Co 2h 5 Co 2f 2.63 .
3 Co 2h 6 Co 2g 2.59 .
3 Co 2h 7 Co 2g 4.18 .
3 Co 2h 8 Co 2e 2.46 .
3 Co 2h 9 Co 2e 2.46 .
4 Co 2f 5 Co 2f 2.59 .
4 Co 2f 6 Co 2g 2.62 .
4 Co 2f 7 Co 2g 2.62 .
4 Co 2f 8 Co 2e 3.52 .
4 Co 2f 9 Co 2e 4.37 .
5 Co 2f 6 Co 2g 2.62 .
5 Co 2f 7 Co 2g 2.62 .
5 Co 2f 8 Co 2e 4.37 .
5 Co 2f 9 Co 2e 3.52 .
6 Co 2g 7 Co 2g 3.29 .
6 Co 2g 8 Co 2e 2.46 .
6 Co 2g 9 Co 2e 2.46 .
7 Co 2g 8 Co 2e 2.46 .
7 Co 2g 9 Co 2e 2.46 .
8 Co 2e 9 Co 2e 2.59 .
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) = (18, 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

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