Material:

Co5N

ID:

MMD-132

Explore database:

Compounds with the same formula: Co5N (30 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

20

Hermann-Mauguin

C222_1

Hall

C 2c 2

Point group

222

Structure data:

Normalized formula

Co5N

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

AGA search

Lattice parameters:

a (Å)

12.9170

b (Å)

4.4746

c (Å)

4.1946

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

242.439

Density (g/cm3)

8.457

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

81.7 meV/atom

Formation energy above hull

81.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co5N

30 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

25.82 μB/cell

Averaged magnetic moment

1.08 μB/atom

Magnetic polarization, Js = μ0Ms

1.24 T (= 986.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.08 MJ/m3 (= 0.13 meV/cell)

Magnetic anisotropy constant, Kb-c

0.04 MJ/m3 (= 0.07 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.04 MJ/m3 (= -0.06 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.26

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4b 0.097330 0.000000 0.000000 -0.02 . .
2 N 4b 0.902670 0.000000 0.500000 -0.02 . .
3 N 4b 0.597330 0.500000 0.000000 -0.02 . .
4 N 4b 0.402670 0.500000 0.500000 -0.02 . .
5 Co 8c 0.797990 0.169460 0.755530 1.41 . .
6 Co 8c 0.202010 0.830540 0.255530 1.41 . .
7 Co 8c 0.202010 0.169460 0.744470 1.41 . .
8 Co 8c 0.797990 0.830540 0.244470 1.41 . .
9 Co 8c 0.297990 0.669460 0.755530 1.41 . .
10 Co 8c 0.702010 0.330540 0.255530 1.41 . .
11 Co 8c 0.702010 0.669460 0.744470 1.41 . .
12 Co 8c 0.297990 0.330540 0.244470 1.41 . .
13 Co 8c 0.894560 0.342520 0.243110 1.38 . .
14 Co 8c 0.105440 0.657480 0.743110 1.38 . .
15 Co 8c 0.105440 0.342520 0.256890 1.38 . .
16 Co 8c 0.894560 0.657480 0.756890 1.38 . .
17 Co 8c 0.394560 0.842520 0.243110 1.38 . .
18 Co 8c 0.605440 0.157480 0.743110 1.38 . .
19 Co 8c 0.605440 0.842520 0.256890 1.38 . .
20 Co 8c 0.394560 0.157480 0.756890 1.38 . .
21 Co 4a 0.000000 0.809430 0.250000 0.76 . .
22 Co 4a 0.000000 0.190570 0.750000 0.76 . .
23 Co 4a 0.500000 0.309430 0.250000 0.76 . .
24 Co 4a 0.500000 0.690570 0.750000 0.76 . .
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 4b 2 N 4b 3.27 .
1 N 4b 3 N 4b 6.84 .
1 N 4b 4 N 4b 5.00 .
1 N 4b 5 Co 8c 4.07 .
1 N 4b 6 Co 8c 1.88 .
1 N 4b 7 Co 8c 1.88 .
1 N 4b 8 Co 8c 4.07 .
1 N 4b 9 Co 8c 3.16 .
1 N 4b 10 Co 8c 5.42 .
1 N 4b 11 Co 8c 5.42 .
1 N 4b 12 Co 8c 3.16 .
1 N 4b 13 Co 8c 3.20 .
1 N 4b 14 Co 8c 1.88 .
1 N 4b 15 Co 8c 1.88 .
1 N 4b 16 Co 8c 3.20 .
1 N 4b 17 Co 8c 4.03 .
1 N 4b 18 Co 8c 6.48 .
1 N 4b 19 Co 8c 6.48 .
1 N 4b 20 Co 8c 4.03 .
1 N 4b 21 Co 4a 1.85 .
1 N 4b 22 Co 4a 1.85 .
1 N 4b 23 Co 4a 5.48 .
1 N 4b 24 Co 4a 5.48 .
2 N 4b 3 N 4b 5.00 .
2 N 4b 4 N 4b 6.84 .
2 N 4b 5 Co 8c 1.88 .
2 N 4b 6 Co 8c 4.07 .
2 N 4b 7 Co 8c 4.07 .
2 N 4b 8 Co 8c 1.88 .
2 N 4b 9 Co 8c 5.42 .
2 N 4b 10 Co 8c 3.16 .
2 N 4b 11 Co 8c 3.16 .
2 N 4b 12 Co 8c 5.42 .
2 N 4b 13 Co 8c 1.88 .
2 N 4b 14 Co 8c 3.20 .
2 N 4b 15 Co 8c 3.20 .
2 N 4b 16 Co 8c 1.88 .
2 N 4b 17 Co 8c 6.48 .
2 N 4b 18 Co 8c 4.03 .
2 N 4b 19 Co 8c 4.03 .
2 N 4b 20 Co 8c 6.48 .
2 N 4b 21 Co 4a 1.85 .
2 N 4b 22 Co 4a 1.85 .
2 N 4b 23 Co 4a 5.48 .
2 N 4b 24 Co 4a 5.48 .
3 N 4b 4 N 4b 3.27 .
3 N 4b 5 Co 8c 3.16 .
3 N 4b 6 Co 8c 5.42 .
3 N 4b 7 Co 8c 5.42 .
3 N 4b 8 Co 8c 3.16 .
3 N 4b 9 Co 8c 4.07 .
3 N 4b 10 Co 8c 1.88 .
3 N 4b 11 Co 8c 1.88 .
3 N 4b 12 Co 8c 4.07 .
3 N 4b 13 Co 8c 4.03 .
3 N 4b 14 Co 8c 6.48 .
3 N 4b 15 Co 8c 6.48 .
3 N 4b 16 Co 8c 4.03 .
3 N 4b 17 Co 8c 3.20 .
3 N 4b 18 Co 8c 1.88 .
3 N 4b 19 Co 8c 1.88 .
3 N 4b 20 Co 8c 3.20 .
3 N 4b 21 Co 4a 5.48 .
3 N 4b 22 Co 4a 5.48 .
3 N 4b 23 Co 4a 1.85 .
3 N 4b 24 Co 4a 1.85 .
4 N 4b 5 Co 8c 5.42 .
4 N 4b 6 Co 8c 3.16 .
4 N 4b 7 Co 8c 3.16 .
4 N 4b 8 Co 8c 5.42 .
4 N 4b 9 Co 8c 1.88 .
4 N 4b 10 Co 8c 4.07 .
4 N 4b 11 Co 8c 4.07 .
4 N 4b 12 Co 8c 1.88 .
4 N 4b 13 Co 8c 6.48 .
4 N 4b 14 Co 8c 4.03 .
4 N 4b 15 Co 8c 4.03 .
4 N 4b 16 Co 8c 6.48 .
4 N 4b 17 Co 8c 1.88 .
4 N 4b 18 Co 8c 3.20 .
4 N 4b 19 Co 8c 3.20 .
4 N 4b 20 Co 8c 1.88 .
4 N 4b 21 Co 4a 5.48 .
4 N 4b 22 Co 4a 5.48 .
4 N 4b 23 Co 4a 1.85 .
4 N 4b 24 Co 4a 1.85 .
5 Co 8c 6 Co 8c 5.83 .
5 Co 8c 7 Co 8c 5.22 .
5 Co 8c 8 Co 8c 2.55 .
5 Co 8c 9 Co 8c 6.84 .
5 Co 8c 10 Co 8c 2.54 .
5 Co 8c 11 Co 8c 2.56 .
5 Co 8c 12 Co 8c 6.81 .
5 Co 8c 13 Co 8c 2.52 .
5 Co 8c 14 Co 8c 4.53 .
5 Co 8c 15 Co 8c 4.55 .
5 Co 8c 16 Co 8c 2.51 .
5 Co 8c 17 Co 8c 5.79 .
5 Co 8c 18 Co 8c 2.49 .
5 Co 8c 19 Co 8c 3.56 .
5 Co 8c 20 Co 8c 5.21 .
5 Co 8c 21 Co 4a 3.70 .
5 Co 8c 22 Co 4a 2.61 .
5 Co 8c 23 Co 4a 4.42 .
5 Co 8c 24 Co 4a 4.41 .
6 Co 8c 7 Co 8c 2.55 .
6 Co 8c 8 Co 8c 5.22 .
6 Co 8c 9 Co 8c 2.54 .
6 Co 8c 10 Co 8c 6.84 .
6 Co 8c 11 Co 8c 6.81 .
6 Co 8c 12 Co 8c 2.56 .
6 Co 8c 13 Co 8c 4.53 .
6 Co 8c 14 Co 8c 2.52 .
6 Co 8c 15 Co 8c 2.51 .
6 Co 8c 16 Co 8c 4.55 .
6 Co 8c 17 Co 8c 2.49 .
6 Co 8c 18 Co 8c 5.79 .
6 Co 8c 19 Co 8c 5.21 .
6 Co 8c 20 Co 8c 3.56 .
6 Co 8c 21 Co 4a 2.61 .
6 Co 8c 22 Co 4a 3.70 .
6 Co 8c 23 Co 4a 4.41 .
6 Co 8c 24 Co 4a 4.42 .
7 Co 8c 8 Co 8c 5.83 .
7 Co 8c 9 Co 8c 2.56 .
7 Co 8c 10 Co 8c 6.81 .
7 Co 8c 11 Co 8c 6.84 .
7 Co 8c 12 Co 8c 2.54 .
7 Co 8c 13 Co 8c 4.55 .
7 Co 8c 14 Co 8c 2.51 .
7 Co 8c 15 Co 8c 2.52 .
7 Co 8c 16 Co 8c 4.53 .
7 Co 8c 17 Co 8c 3.56 .
7 Co 8c 18 Co 8c 5.21 .
7 Co 8c 19 Co 8c 5.79 .
7 Co 8c 20 Co 8c 2.49 .
7 Co 8c 21 Co 4a 3.70 .
7 Co 8c 22 Co 4a 2.61 .
7 Co 8c 23 Co 4a 4.42 .
7 Co 8c 24 Co 4a 4.41 .
8 Co 8c 9 Co 8c 6.81 .
8 Co 8c 10 Co 8c 2.56 .
8 Co 8c 11 Co 8c 2.54 .
8 Co 8c 12 Co 8c 6.84 .
8 Co 8c 13 Co 8c 2.51 .
8 Co 8c 14 Co 8c 4.55 .
8 Co 8c 15 Co 8c 4.53 .
8 Co 8c 16 Co 8c 2.52 .
8 Co 8c 17 Co 8c 5.21 .
8 Co 8c 18 Co 8c 3.56 .
8 Co 8c 19 Co 8c 2.49 .
8 Co 8c 20 Co 8c 5.79 .
8 Co 8c 21 Co 4a 2.61 .
8 Co 8c 22 Co 4a 3.70 .
8 Co 8c 23 Co 4a 4.41 .
8 Co 8c 24 Co 4a 4.42 .
9 Co 8c 10 Co 8c 5.83 .
9 Co 8c 11 Co 8c 5.22 .
9 Co 8c 12 Co 8c 2.55 .
9 Co 8c 13 Co 8c 5.79 .
9 Co 8c 14 Co 8c 2.49 .
9 Co 8c 15 Co 8c 3.56 .
9 Co 8c 16 Co 8c 5.21 .
9 Co 8c 17 Co 8c 2.52 .
9 Co 8c 18 Co 8c 4.53 .
9 Co 8c 19 Co 8c 4.55 .
9 Co 8c 20 Co 8c 2.51 .
9 Co 8c 21 Co 4a 4.42 .
9 Co 8c 22 Co 4a 4.41 .
9 Co 8c 23 Co 4a 3.70 .
9 Co 8c 24 Co 4a 2.61 .
10 Co 8c 11 Co 8c 2.55 .
10 Co 8c 12 Co 8c 5.22 .
10 Co 8c 13 Co 8c 2.49 .
10 Co 8c 14 Co 8c 5.79 .
10 Co 8c 15 Co 8c 5.21 .
10 Co 8c 16 Co 8c 3.56 .
10 Co 8c 17 Co 8c 4.53 .
10 Co 8c 18 Co 8c 2.52 .
10 Co 8c 19 Co 8c 2.51 .
10 Co 8c 20 Co 8c 4.55 .
10 Co 8c 21 Co 4a 4.41 .
10 Co 8c 22 Co 4a 4.42 .
10 Co 8c 23 Co 4a 2.61 .
10 Co 8c 24 Co 4a 3.70 .
11 Co 8c 12 Co 8c 5.83 .
11 Co 8c 13 Co 8c 3.56 .
11 Co 8c 14 Co 8c 5.21 .
11 Co 8c 15 Co 8c 5.79 .
11 Co 8c 16 Co 8c 2.49 .
11 Co 8c 17 Co 8c 4.55 .
11 Co 8c 18 Co 8c 2.51 .
11 Co 8c 19 Co 8c 2.52 .
11 Co 8c 20 Co 8c 4.53 .
11 Co 8c 21 Co 4a 4.42 .
11 Co 8c 22 Co 4a 4.41 .
11 Co 8c 23 Co 4a 3.70 .
11 Co 8c 24 Co 4a 2.61 .
12 Co 8c 13 Co 8c 5.21 .
12 Co 8c 14 Co 8c 3.56 .
12 Co 8c 15 Co 8c 2.49 .
12 Co 8c 16 Co 8c 5.79 .
12 Co 8c 17 Co 8c 2.51 .
12 Co 8c 18 Co 8c 4.55 .
12 Co 8c 19 Co 8c 4.53 .
12 Co 8c 20 Co 8c 2.52 .
12 Co 8c 21 Co 4a 4.41 .
12 Co 8c 22 Co 4a 4.42 .
12 Co 8c 23 Co 4a 2.61 .
12 Co 8c 24 Co 4a 3.70 .
13 Co 8c 14 Co 8c 3.72 .
13 Co 8c 15 Co 8c 2.72 .
13 Co 8c 16 Co 8c 2.48 .
13 Co 8c 17 Co 8c 6.84 .
13 Co 8c 18 Co 8c 4.36 .
13 Co 8c 19 Co 8c 4.35 .
13 Co 8c 20 Co 8c 6.82 .
13 Co 8c 21 Co 4a 2.49 .
13 Co 8c 22 Co 4a 2.57 .
13 Co 8c 23 Co 4a 5.10 .
13 Co 8c 24 Co 4a 5.72 .
14 Co 8c 15 Co 8c 2.48 .
14 Co 8c 16 Co 8c 2.72 .
14 Co 8c 17 Co 8c 4.36 .
14 Co 8c 18 Co 8c 6.84 .
14 Co 8c 19 Co 8c 6.82 .
14 Co 8c 20 Co 8c 4.35 .
14 Co 8c 21 Co 4a 2.57 .
14 Co 8c 22 Co 4a 2.49 .
14 Co 8c 23 Co 4a 5.72 .
14 Co 8c 24 Co 4a 5.10 .
15 Co 8c 16 Co 8c 3.72 .
15 Co 8c 17 Co 8c 4.35 .
15 Co 8c 18 Co 8c 6.82 .
15 Co 8c 19 Co 8c 6.84 .
15 Co 8c 20 Co 8c 4.36 .
15 Co 8c 21 Co 4a 2.49 .
15 Co 8c 22 Co 4a 2.57 .
15 Co 8c 23 Co 4a 5.10 .
15 Co 8c 24 Co 4a 5.72 .
16 Co 8c 17 Co 8c 6.82 .
16 Co 8c 18 Co 8c 4.35 .
16 Co 8c 19 Co 8c 4.36 .
16 Co 8c 20 Co 8c 6.84 .
16 Co 8c 21 Co 4a 2.57 .
16 Co 8c 22 Co 4a 2.49 .
16 Co 8c 23 Co 4a 5.72 .
16 Co 8c 24 Co 4a 5.10 .
17 Co 8c 18 Co 8c 3.72 .
17 Co 8c 19 Co 8c 2.72 .
17 Co 8c 20 Co 8c 2.48 .
17 Co 8c 21 Co 4a 5.10 .
17 Co 8c 22 Co 4a 5.72 .
17 Co 8c 23 Co 4a 2.49 .
17 Co 8c 24 Co 4a 2.57 .
18 Co 8c 19 Co 8c 2.48 .
18 Co 8c 20 Co 8c 2.72 .
18 Co 8c 21 Co 4a 5.72 .
18 Co 8c 22 Co 4a 5.10 .
18 Co 8c 23 Co 4a 2.57 .
18 Co 8c 24 Co 4a 2.49 .
19 Co 8c 20 Co 8c 3.72 .
19 Co 8c 21 Co 4a 5.10 .
19 Co 8c 22 Co 4a 5.72 .
19 Co 8c 23 Co 4a 2.49 .
19 Co 8c 24 Co 4a 2.57 .
20 Co 8c 21 Co 4a 5.72 .
20 Co 8c 22 Co 4a 5.10 .
20 Co 8c 23 Co 4a 2.57 .
20 Co 8c 24 Co 4a 2.49 .
21 Co 4a 22 Co 4a 2.70 .
21 Co 4a 23 Co 4a 6.84 .
21 Co 4a 24 Co 4a 6.81 .
22 Co 4a 23 Co 4a 6.81 .
22 Co 4a 24 Co 4a 6.84 .
23 Co 4a 24 Co 4a 2.70 .
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) = (4, 14, 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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