Material:

Co2N

ID:

MMD-107

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

31

Hermann-Mauguin

Pmn2_1

Hall

P 2ac -2

Point group

mm2

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)

2.6464

b (Å)

4.8349

c (Å)

4.2234

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

54.039

Density (g/cm3)

8.105

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

146.8 meV/atom

Formation energy above hull

146.8 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

1.93 μB/cell

Averaged magnetic moment

0.32 μB/atom

Magnetic polarization, Js = μ0Ms

0.42 T (= 334.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.21 MJ/m3 (= 0.07 meV/cell)

Magnetic anisotropy constant, Kb-c

0.38 MJ/m3 (= 0.13 meV/cell)

Magnetic anisotropy constant, Kb-a

0.17 MJ/m3 (= 0.06 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.25

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 0.752160 0.000050 0.01 . .
2 N 2a 0.500000 0.247840 0.500050 0.01 . .
3 Co 2a 0.000000 0.072800 0.748550 -0.08 . .
4 Co 2a 0.500000 0.927200 0.248550 -0.08 . .
5 Co 2a 0.000000 0.554880 0.604030 1.01 . .
6 Co 2a 0.500000 0.445120 0.104030 1.01 . .
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 3.46 .
1 N 2a 3 Co 2a 1.88 .
1 N 2a 4 Co 2a 1.89 .
1 N 2a 5 Co 2a 1.93 .
1 N 2a 6 Co 2a 2.04 .
2 N 2a 3 Co 2a 1.89 .
2 N 2a 4 Co 2a 1.88 .
2 N 2a 5 Co 2a 2.04 .
2 N 2a 6 Co 2a 1.93 .
3 Co 2a 4 Co 2a 2.59 .
3 Co 2a 5 Co 2a 2.41 .
3 Co 2a 6 Co 2a 2.69 .
4 Co 2a 5 Co 2a 2.69 .
4 Co 2a 6 Co 2a 2.41 .
5 Co 2a 6 Co 2a 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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (24, 12, 14) 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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