Material:

Co2N

ID:

MMD-104

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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Co2N

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

2.7736

b (Å)

11.6486

c (Å)

3.6010

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

116.345

Density (g/cm3)

7.529

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

97.8 meV/atom

Formation energy above hull

97.8 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

4.03 μB/cell

Averaged magnetic moment

0.34 μB/atom

Magnetic polarization, Js = μ0Ms

0.40 T (= 318.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.11 MJ/m3 (= -0.80 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.14 MJ/m3 (= -0.10 meV/cell)

Magnetic anisotropy constant, Kb-a

0.96 MJ/m3 (= 0.70 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

2.93

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4c 0.000000 0.902270 0.250000 -0.00 . .
2 N 4c 0.000000 0.097730 0.750000 -0.00 . .
3 N 4c 0.500000 0.402270 0.250000 -0.00 . .
4 N 4c 0.500000 0.597730 0.750000 -0.00 . .
5 Co 4c 0.000000 0.070270 0.250000 0.54 . .
6 Co 4c 0.000000 0.929730 0.750000 0.54 . .
7 Co 4c 0.500000 0.570270 0.250000 0.54 . .
8 Co 4c 0.500000 0.429730 0.750000 0.54 . .
9 Co 4c 0.000000 0.302400 0.250000 0.42 . .
10 Co 4c 0.000000 0.697600 0.750000 0.42 . .
11 Co 4c 0.500000 0.802400 0.250000 0.42 . .
12 Co 4c 0.500000 0.197600 0.750000 0.42 . .
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 4c 2 N 4c 2.90 .
1 N 4c 3 N 4c 5.99 .
1 N 4c 4 N 4c 4.21 .
1 N 4c 5 Co 4c 1.96 .
1 N 4c 6 Co 4c 1.83 .
1 N 4c 7 Co 4c 4.11 .
1 N 4c 8 Co 4c 5.96 .
1 N 4c 9 Co 4c 4.66 .
1 N 4c 10 Co 4c 2.99 .
1 N 4c 11 Co 4c 1.81 .
1 N 4c 12 Co 4c 4.12 .
2 N 4c 3 N 4c 4.21 .
2 N 4c 4 N 4c 5.99 .
2 N 4c 5 Co 4c 1.83 .
2 N 4c 6 Co 4c 1.96 .
2 N 4c 7 Co 4c 5.96 .
2 N 4c 8 Co 4c 4.11 .
2 N 4c 9 Co 4c 2.99 .
2 N 4c 10 Co 4c 4.66 .
2 N 4c 11 Co 4c 4.12 .
2 N 4c 12 Co 4c 1.81 .
3 N 4c 4 N 4c 2.90 .
3 N 4c 5 Co 4c 4.11 .
3 N 4c 6 Co 4c 5.96 .
3 N 4c 7 Co 4c 1.96 .
3 N 4c 8 Co 4c 1.83 .
3 N 4c 9 Co 4c 1.81 .
3 N 4c 10 Co 4c 4.12 .
3 N 4c 11 Co 4c 4.66 .
3 N 4c 12 Co 4c 2.99 .
4 N 4c 5 Co 4c 5.96 .
4 N 4c 6 Co 4c 4.11 .
4 N 4c 7 Co 4c 1.83 .
4 N 4c 8 Co 4c 1.96 .
4 N 4c 9 Co 4c 4.12 .
4 N 4c 10 Co 4c 1.81 .
4 N 4c 11 Co 4c 2.99 .
4 N 4c 12 Co 4c 4.66 .
5 Co 4c 6 Co 4c 2.43 .
5 Co 4c 7 Co 4c 5.99 .
5 Co 4c 8 Co 4c 4.76 .
5 Co 4c 9 Co 4c 2.70 .
5 Co 4c 10 Co 4c 4.70 .
5 Co 4c 11 Co 4c 3.41 .
5 Co 4c 12 Co 4c 2.71 .
6 Co 4c 7 Co 4c 4.76 .
6 Co 4c 8 Co 4c 5.99 .
6 Co 4c 9 Co 4c 4.70 .
6 Co 4c 10 Co 4c 2.70 .
6 Co 4c 11 Co 4c 2.71 .
6 Co 4c 12 Co 4c 3.41 .
7 Co 4c 8 Co 4c 2.43 .
7 Co 4c 9 Co 4c 3.41 .
7 Co 4c 10 Co 4c 2.71 .
7 Co 4c 11 Co 4c 2.70 .
7 Co 4c 12 Co 4c 4.70 .
8 Co 4c 9 Co 4c 2.71 .
8 Co 4c 10 Co 4c 3.41 .
8 Co 4c 11 Co 4c 4.70 .
8 Co 4c 12 Co 4c 2.70 .
9 Co 4c 10 Co 4c 4.94 .
9 Co 4c 11 Co 4c 5.99 .
9 Co 4c 12 Co 4c 2.58 .
10 Co 4c 11 Co 4c 2.58 .
10 Co 4c 12 Co 4c 5.99 .
11 Co 4c 12 Co 4c 4.94 .
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) = (22, 6, 18) 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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