Material:

Co2N

ID:

MMD-221

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

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

Co2N

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

2

Structure search

AGA search

Lattice parameters:

a (Å)

8.6113

b (Å)

5.6785

c (Å)

6.2403

α (deg.)

90.000

β (deg.)

46.394

γ (deg.)

90.000

Volume (Å3)

220.956

Density (g/cm3)

7.928

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

64.5 meV/atom

Formation energy above hull

64.5 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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 8c 0.250000 0.250000 0.000000 -0.00 . .
2 N 8c 0.750000 0.750000 0.000000 -0.00 . .
3 N 8c 0.750000 0.250000 0.000000 -0.00 . .
4 N 8c 0.250000 0.750000 0.000000 -0.00 . .
5 N 8c 0.752770 0.000000 0.496840 -0.00 . .
6 N 8c 0.247230 0.000000 0.503160 -0.00 . .
7 N 8c 0.252770 0.500000 0.496840 -0.00 . .
8 N 8c 0.747230 0.500000 0.503160 -0.00 . .
9 Co 16g 0.776550 0.000000 0.175440 0.00 . .
10 Co 16g 0.223450 0.000000 0.824560 0.00 . .
11 Co 16g 0.276550 0.500000 0.175440 0.00 . .
12 Co 16g 0.723450 0.500000 0.824560 0.00 . .
13 Co 16g 0.952200 0.252660 0.321510 0.00 . .
14 Co 16g 0.047800 0.747340 0.678490 0.00 . .
15 Co 16g 0.047800 0.252660 0.678490 0.00 . .
16 Co 16g 0.952200 0.747340 0.321510 0.00 . .
17 Co 16g 0.452200 0.752660 0.321510 0.00 . .
18 Co 16g 0.547800 0.247340 0.678490 0.00 . .
19 Co 16g 0.547800 0.752660 0.678490 0.00 . .
20 Co 16g 0.452200 0.247340 0.321510 0.00 . .
21 Co 16g 0.729090 0.000000 0.817900 -0.00 . .
22 Co 16g 0.270910 0.000000 0.182100 -0.00 . .
23 Co 16g 0.229090 0.500000 0.817900 -0.00 . .
24 Co 16g 0.770910 0.500000 0.182100 -0.00 . .
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 8c 2 N 8c 5.16 .
1 N 8c 3 N 8c 4.31 .
1 N 8c 4 N 8c 2.84 .
1 N 8c 5 N 8c 3.41 .
1 N 8c 6 N 8c 3.42 .
1 N 8c 7 N 8c 3.42 .
1 N 8c 8 N 8c 3.41 .
1 N 8c 9 Co 16g 3.70 .
1 N 8c 10 Co 16g 1.90 .
1 N 8c 11 Co 16g 1.90 .
1 N 8c 12 Co 16g 3.70 .
1 N 8c 13 Co 16g 1.87 .
1 N 8c 14 Co 16g 4.33 .
1 N 8c 15 Co 16g 3.28 .
1 N 8c 16 Co 16g 3.39 .
1 N 8c 17 Co 16g 4.33 .
1 N 8c 18 Co 16g 1.87 .
1 N 8c 19 Co 16g 3.39 .
1 N 8c 20 Co 16g 3.28 .
1 N 8c 21 Co 16g 3.72 .
1 N 8c 22 Co 16g 1.90 .
1 N 8c 23 Co 16g 1.90 .
1 N 8c 24 Co 16g 3.72 .
2 N 8c 3 N 8c 2.84 .
2 N 8c 4 N 8c 4.31 .
2 N 8c 5 N 8c 3.42 .
2 N 8c 6 N 8c 3.41 .
2 N 8c 7 N 8c 3.41 .
2 N 8c 8 N 8c 3.42 .
2 N 8c 9 Co 16g 1.90 .
2 N 8c 10 Co 16g 3.70 .
2 N 8c 11 Co 16g 3.70 .
2 N 8c 12 Co 16g 1.90 .
2 N 8c 13 Co 16g 4.33 .
2 N 8c 14 Co 16g 1.87 .
2 N 8c 15 Co 16g 3.39 .
2 N 8c 16 Co 16g 3.28 .
2 N 8c 17 Co 16g 1.87 .
2 N 8c 18 Co 16g 4.33 .
2 N 8c 19 Co 16g 3.28 .
2 N 8c 20 Co 16g 3.39 .
2 N 8c 21 Co 16g 1.90 .
2 N 8c 22 Co 16g 3.72 .
2 N 8c 23 Co 16g 3.72 .
2 N 8c 24 Co 16g 1.90 .
3 N 8c 4 N 8c 5.16 .
3 N 8c 5 N 8c 3.42 .
3 N 8c 6 N 8c 3.41 .
3 N 8c 7 N 8c 3.41 .
3 N 8c 8 N 8c 3.42 .
3 N 8c 9 Co 16g 1.90 .
3 N 8c 10 Co 16g 3.70 .
3 N 8c 11 Co 16g 3.70 .
3 N 8c 12 Co 16g 1.90 .
3 N 8c 13 Co 16g 3.28 .
3 N 8c 14 Co 16g 3.39 .
3 N 8c 15 Co 16g 1.87 .
3 N 8c 16 Co 16g 4.33 .
3 N 8c 17 Co 16g 3.39 .
3 N 8c 18 Co 16g 3.28 .
3 N 8c 19 Co 16g 4.33 .
3 N 8c 20 Co 16g 1.87 .
3 N 8c 21 Co 16g 1.90 .
3 N 8c 22 Co 16g 3.72 .
3 N 8c 23 Co 16g 3.72 .
3 N 8c 24 Co 16g 1.90 .
4 N 8c 5 N 8c 3.41 .
4 N 8c 6 N 8c 3.42 .
4 N 8c 7 N 8c 3.42 .
4 N 8c 8 N 8c 3.41 .
4 N 8c 9 Co 16g 3.70 .
4 N 8c 10 Co 16g 1.90 .
4 N 8c 11 Co 16g 1.90 .
4 N 8c 12 Co 16g 3.70 .
4 N 8c 13 Co 16g 3.39 .
4 N 8c 14 Co 16g 3.28 .
4 N 8c 15 Co 16g 4.33 .
4 N 8c 16 Co 16g 1.87 .
4 N 8c 17 Co 16g 3.28 .
4 N 8c 18 Co 16g 3.39 .
4 N 8c 19 Co 16g 1.87 .
4 N 8c 20 Co 16g 4.33 .
4 N 8c 21 Co 16g 3.72 .
4 N 8c 22 Co 16g 1.90 .
4 N 8c 23 Co 16g 1.90 .
4 N 8c 24 Co 16g 3.72 .
5 N 8c 6 N 8c 4.29 .
5 N 8c 7 N 8c 5.16 .
5 N 8c 8 N 8c 2.84 .
5 N 8c 9 Co 16g 1.87 .
5 N 8c 10 Co 16g 3.25 .
5 N 8c 11 Co 16g 4.34 .
5 N 8c 12 Co 16g 3.41 .
5 N 8c 13 Co 16g 1.90 .
5 N 8c 14 Co 16g 3.71 .
5 N 8c 15 Co 16g 3.71 .
5 N 8c 16 Co 16g 1.90 .
5 N 8c 17 Co 16g 3.71 .
5 N 8c 18 Co 16g 1.90 .
5 N 8c 19 Co 16g 1.90 .
5 N 8c 20 Co 16g 3.71 .
5 N 8c 21 Co 16g 1.87 .
5 N 8c 22 Co 16g 3.32 .
5 N 8c 23 Co 16g 4.34 .
5 N 8c 24 Co 16g 3.39 .
6 N 8c 7 N 8c 2.84 .
6 N 8c 8 N 8c 5.16 .
6 N 8c 9 Co 16g 3.25 .
6 N 8c 10 Co 16g 1.87 .
6 N 8c 11 Co 16g 3.41 .
6 N 8c 12 Co 16g 4.34 .
6 N 8c 13 Co 16g 3.71 .
6 N 8c 14 Co 16g 1.90 .
6 N 8c 15 Co 16g 1.90 .
6 N 8c 16 Co 16g 3.71 .
6 N 8c 17 Co 16g 1.90 .
6 N 8c 18 Co 16g 3.71 .
6 N 8c 19 Co 16g 3.71 .
6 N 8c 20 Co 16g 1.90 .
6 N 8c 21 Co 16g 3.32 .
6 N 8c 22 Co 16g 1.87 .
6 N 8c 23 Co 16g 3.39 .
6 N 8c 24 Co 16g 4.34 .
7 N 8c 8 N 8c 4.29 .
7 N 8c 9 Co 16g 4.34 .
7 N 8c 10 Co 16g 3.41 .
7 N 8c 11 Co 16g 1.87 .
7 N 8c 12 Co 16g 3.25 .
7 N 8c 13 Co 16g 3.71 .
7 N 8c 14 Co 16g 1.90 .
7 N 8c 15 Co 16g 1.90 .
7 N 8c 16 Co 16g 3.71 .
7 N 8c 17 Co 16g 1.90 .
7 N 8c 18 Co 16g 3.71 .
7 N 8c 19 Co 16g 3.71 .
7 N 8c 20 Co 16g 1.90 .
7 N 8c 21 Co 16g 4.34 .
7 N 8c 22 Co 16g 3.39 .
7 N 8c 23 Co 16g 1.87 .
7 N 8c 24 Co 16g 3.32 .
8 N 8c 9 Co 16g 3.41 .
8 N 8c 10 Co 16g 4.34 .
8 N 8c 11 Co 16g 3.25 .
8 N 8c 12 Co 16g 1.87 .
8 N 8c 13 Co 16g 1.90 .
8 N 8c 14 Co 16g 3.71 .
8 N 8c 15 Co 16g 3.71 .
8 N 8c 16 Co 16g 1.90 .
8 N 8c 17 Co 16g 3.71 .
8 N 8c 18 Co 16g 1.90 .
8 N 8c 19 Co 16g 1.90 .
8 N 8c 20 Co 16g 3.71 .
8 N 8c 21 Co 16g 3.39 .
8 N 8c 22 Co 16g 4.34 .
8 N 8c 23 Co 16g 3.32 .
8 N 8c 24 Co 16g 1.87 .
9 Co 16g 10 Co 16g 2.83 .
9 Co 16g 11 Co 16g 5.16 .
9 Co 16g 12 Co 16g 3.80 .
9 Co 16g 13 Co 16g 2.66 .
9 Co 16g 14 Co 16g 2.67 .
9 Co 16g 15 Co 16g 2.67 .
9 Co 16g 16 Co 16g 2.66 .
9 Co 16g 17 Co 16g 2.66 .
9 Co 16g 18 Co 16g 2.68 .
9 Co 16g 19 Co 16g 2.68 .
9 Co 16g 20 Co 16g 2.66 .
9 Co 16g 21 Co 16g 2.53 .
9 Co 16g 22 Co 16g 4.29 .
9 Co 16g 23 Co 16g 4.03 .
9 Co 16g 24 Co 16g 2.84 .
10 Co 16g 11 Co 16g 3.80 .
10 Co 16g 12 Co 16g 5.16 .
10 Co 16g 13 Co 16g 2.67 .
10 Co 16g 14 Co 16g 2.66 .
10 Co 16g 15 Co 16g 2.66 .
10 Co 16g 16 Co 16g 2.67 .
10 Co 16g 17 Co 16g 2.68 .
10 Co 16g 18 Co 16g 2.66 .
10 Co 16g 19 Co 16g 2.66 .
10 Co 16g 20 Co 16g 2.68 .
10 Co 16g 21 Co 16g 4.29 .
10 Co 16g 22 Co 16g 2.53 .
10 Co 16g 23 Co 16g 2.84 .
10 Co 16g 24 Co 16g 4.03 .
11 Co 16g 12 Co 16g 2.83 .
11 Co 16g 13 Co 16g 2.66 .
11 Co 16g 14 Co 16g 2.68 .
11 Co 16g 15 Co 16g 2.68 .
11 Co 16g 16 Co 16g 2.66 .
11 Co 16g 17 Co 16g 2.66 .
11 Co 16g 18 Co 16g 2.67 .
11 Co 16g 19 Co 16g 2.67 .
11 Co 16g 20 Co 16g 2.66 .
11 Co 16g 21 Co 16g 4.03 .
11 Co 16g 22 Co 16g 2.84 .
11 Co 16g 23 Co 16g 2.53 .
11 Co 16g 24 Co 16g 4.29 .
12 Co 16g 13 Co 16g 2.68 .
12 Co 16g 14 Co 16g 2.66 .
12 Co 16g 15 Co 16g 2.66 .
12 Co 16g 16 Co 16g 2.68 .
12 Co 16g 17 Co 16g 2.67 .
12 Co 16g 18 Co 16g 2.66 .
12 Co 16g 19 Co 16g 2.66 .
12 Co 16g 20 Co 16g 2.67 .
12 Co 16g 21 Co 16g 2.84 .
12 Co 16g 22 Co 16g 4.03 .
12 Co 16g 23 Co 16g 4.29 .
12 Co 16g 24 Co 16g 2.53 .
13 Co 16g 14 Co 16g 4.01 .
13 Co 16g 15 Co 16g 2.86 .
13 Co 16g 16 Co 16g 2.81 .
13 Co 16g 17 Co 16g 5.16 .
13 Co 16g 18 Co 16g 2.53 .
13 Co 16g 19 Co 16g 3.80 .
13 Co 16g 20 Co 16g 4.31 .
13 Co 16g 21 Co 16g 2.67 .
13 Co 16g 22 Co 16g 2.66 .
13 Co 16g 23 Co 16g 2.68 .
13 Co 16g 24 Co 16g 2.65 .
14 Co 16g 15 Co 16g 2.81 .
14 Co 16g 16 Co 16g 2.86 .
14 Co 16g 17 Co 16g 2.53 .
14 Co 16g 18 Co 16g 5.16 .
14 Co 16g 19 Co 16g 4.31 .
14 Co 16g 20 Co 16g 3.80 .
14 Co 16g 21 Co 16g 2.66 .
14 Co 16g 22 Co 16g 2.67 .
14 Co 16g 23 Co 16g 2.65 .
14 Co 16g 24 Co 16g 2.68 .
15 Co 16g 16 Co 16g 4.01 .
15 Co 16g 17 Co 16g 3.80 .
15 Co 16g 18 Co 16g 4.31 .
15 Co 16g 19 Co 16g 5.16 .
15 Co 16g 20 Co 16g 2.53 .
15 Co 16g 21 Co 16g 2.66 .
15 Co 16g 22 Co 16g 2.67 .
15 Co 16g 23 Co 16g 2.65 .
15 Co 16g 24 Co 16g 2.68 .
16 Co 16g 17 Co 16g 4.31 .
16 Co 16g 18 Co 16g 3.80 .
16 Co 16g 19 Co 16g 2.53 .
16 Co 16g 20 Co 16g 5.16 .
16 Co 16g 21 Co 16g 2.67 .
16 Co 16g 22 Co 16g 2.66 .
16 Co 16g 23 Co 16g 2.68 .
16 Co 16g 24 Co 16g 2.65 .
17 Co 16g 18 Co 16g 4.01 .
17 Co 16g 19 Co 16g 2.86 .
17 Co 16g 20 Co 16g 2.81 .
17 Co 16g 21 Co 16g 2.68 .
17 Co 16g 22 Co 16g 2.65 .
17 Co 16g 23 Co 16g 2.67 .
17 Co 16g 24 Co 16g 2.66 .
18 Co 16g 19 Co 16g 2.81 .
18 Co 16g 20 Co 16g 2.86 .
18 Co 16g 21 Co 16g 2.65 .
18 Co 16g 22 Co 16g 2.68 .
18 Co 16g 23 Co 16g 2.66 .
18 Co 16g 24 Co 16g 2.67 .
19 Co 16g 20 Co 16g 4.01 .
19 Co 16g 21 Co 16g 2.65 .
19 Co 16g 22 Co 16g 2.68 .
19 Co 16g 23 Co 16g 2.66 .
19 Co 16g 24 Co 16g 2.67 .
20 Co 16g 21 Co 16g 2.68 .
20 Co 16g 22 Co 16g 2.65 .
20 Co 16g 23 Co 16g 2.67 .
20 Co 16g 24 Co 16g 2.66 .
21 Co 16g 22 Co 16g 2.89 .
21 Co 16g 23 Co 16g 5.16 .
21 Co 16g 24 Co 16g 3.81 .
22 Co 16g 23 Co 16g 3.81 .
22 Co 16g 24 Co 16g 5.16 .
23 Co 16g 24 Co 16g 2.89 .
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

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