Material:

Co2N

ID:

MMD-108

Explore database:

Compounds with the same formula: Co2N (32 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

Co2N

The number of formula units per unit cell

2

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

3.9130

b (Å)

3.6472

c (Å)

3.9260

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

56.029

Density (g/cm3)

7.817

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

149.4 meV/atom

Formation energy above hull

149.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co2N

32 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.12 μB/cell

Averaged magnetic moment

0.52 μB/atom

Magnetic polarization, Js = μ0Ms

0.65 T (= 517.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.03 MJ/m3 (= 0.01 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.41 MJ/m3 (= -0.14 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.43 MJ/m3 (= -0.15 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.29

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 0.228630 0.02 . .
2 N 2e 0.750000 0.000000 0.771370 0.02 . .
3 Co 2e 0.250000 0.000000 0.717640 0.52 . .
4 Co 2e 0.750000 0.000000 0.282360 0.52 . .
5 Co 2f 0.250000 0.500000 0.222280 0.96 . .
6 Co 2f 0.750000 0.500000 0.777720 0.96 . .
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 2.66 .
1 N 2e 3 Co 2e 1.92 .
1 N 2e 4 Co 2e 1.97 .
1 N 2e 5 Co 2f 1.82 .
1 N 2e 6 Co 2f 3.21 .
2 N 2e 3 Co 2e 1.97 .
2 N 2e 4 Co 2e 1.92 .
2 N 2e 5 Co 2f 3.21 .
2 N 2e 6 Co 2f 1.82 .
3 Co 2e 4 Co 2e 2.60 .
3 Co 2e 5 Co 2f 2.67 .
3 Co 2e 6 Co 2f 2.68 .
4 Co 2e 5 Co 2f 2.68 .
4 Co 2e 6 Co 2f 2.67 .
5 Co 2f 6 Co 2f 2.62 .
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, 16) 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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