Material:

Co2N

ID:

MMD-106

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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

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

6

Structure search

AGA search

Lattice parameters:

a (Å)

2.7353

b (Å)

4.2583

c (Å)

4.8930

α (deg.)

82.668

β (deg.)

75.515

γ (deg.)

89.862

Volume (Å3)

54.702

Density (g/cm3)

8.006

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

122.5 meV/atom

Formation energy above hull

122.5 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

1.10 μB/cell

Averaged magnetic moment

0.18 μB/atom

Magnetic polarization, Js = μ0Ms

0.23 T (= 183.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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 -0.01 . .
2 N 1a 0.279490 0.433560 0.484150 -0.01 . .
3 Co 1a 0.855390 0.209230 0.322780 0.01 . .
4 Co 1a 0.570510 0.270460 0.824930 0.06 . .
5 Co 1a 0.431150 0.723600 0.155660 0.14 . .
6 Co 1a 0.156400 0.777750 0.683280 0.88 . .
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 N 1a 2.87 .
1 N 1a 3 Co 1a 1.87 .
1 N 1a 4 Co 1a 1.89 .
1 N 1a 5 Co 1a 1.89 .
1 N 1a 6 Co 1a 1.88 .
2 N 1a 3 Co 1a 1.88 .
2 N 1a 4 Co 1a 2.06 .
2 N 1a 5 Co 1a 1.86 .
2 N 1a 6 Co 1a 1.85 .
3 Co 1a 4 Co 1a 2.43 .
3 Co 1a 5 Co 1a 2.61 .
3 Co 1a 6 Co 1a 2.66 .
4 Co 1a 5 Co 1a 2.63 .
4 Co 1a 6 Co 1a 2.54 .
5 Co 1a 6 Co 1a 2.54 .
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) = (None, None, None) 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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