Material:

Zr2Co8N

ID:

MMD-640

Explore database:

Compounds with the same formula: Zr2Co8N (2 entries found)
Compounds with the same elements: Zr-Co-N (79 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

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Zr2Co8N

The number of formula units per unit cell

2

The total number of atoms per unit cell

22

The number of inequivalent sites per unit cell

10

Structure search

AGA search

Lattice parameters:

a (Å)

8.1017

b (Å)

4.5460

c (Å)

7.4230

α (deg.)

90.000

β (deg.)

93.245

γ (deg.)

90.000

Volume (Å3)

272.952

Density (g/cm3)

8.127

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-250.2 meV/atom

Formation energy above hull

96.3 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Zr2Co8N

2 entries found

Compounds with the same elements: Zr-Co-N

79 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-N system

17 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.84 μB/cell

Averaged magnetic moment

0.90 μB/atom

Magnetic polarization, Js = μ0Ms

0.85 T (= 676.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.55 MJ/m3 (= -0.93 meV/cell)

Magnetic anisotropy constant, Kb-c

0.27 MJ/m3 (= 0.46 meV/cell)

Magnetic anisotropy constant, Kb-a

0.81 MJ/m3 (= 1.38 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.98

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.847110 0.000000 0.718620 0.07 . .
2 N 2a 0.347110 0.500000 0.718620 0.07 . .
3 Co 2a 0.197060 0.000000 0.332470 1.41 . .
4 Co 2a 0.697060 0.500000 0.332470 1.41 . .
5 Co 4b 0.945040 0.250750 0.326180 1.48 . .
6 Co 4b 0.945040 0.749250 0.326180 1.48 . .
7 Co 4b 0.445040 0.750750 0.326180 1.48 . .
8 Co 4b 0.445040 0.249250 0.326180 1.48 . .
9 Co 2a 0.667140 0.000000 0.858750 1.07 . .
10 Co 2a 0.167140 0.500000 0.858750 1.07 . .
11 Co 2a 0.043030 0.000000 0.602420 0.97 . .
12 Co 2a 0.543030 0.500000 0.602420 0.97 . .
13 Co 2a 0.689480 0.000000 0.508760 1.26 . .
14 Co 2a 0.189480 0.500000 0.508760 1.26 . .
15 Co 2a 0.685010 0.000000 0.179850 1.61 . .
16 Co 2a 0.185010 0.500000 0.179850 1.61 . .
17 Co 2a 0.345500 0.000000 0.051980 0.95 . .
18 Co 2a 0.845500 0.500000 0.051980 0.95 . .
19 Zr 2a 0.009520 0.000000 0.986150 -0.12 . .
20 Zr 2a 0.509520 0.500000 0.986150 -0.12 . .
21 Zr 2a 0.356300 0.000000 0.682580 -0.10 . .
22 Zr 2a 0.856300 0.500000 0.682580 -0.10 . .
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 4.64 .
1 N 2a 3 Co 2a 4.14 .
1 N 2a 4 Co 2a 3.80 .
1 N 2a 5 Co 4b 3.27 .
1 N 2a 6 Co 4b 3.27 .
1 N 2a 7 Co 4b 4.39 .
1 N 2a 8 Co 4b 4.39 .
1 N 2a 9 Co 2a 1.84 .
1 N 2a 10 Co 2a 3.56 .
1 N 2a 11 Co 2a 1.85 .
1 N 2a 12 Co 2a 3.43 .
1 N 2a 13 Co 2a 1.96 .
1 N 2a 14 Co 2a 3.97 .
1 N 2a 15 Co 2a 3.74 .
1 N 2a 16 Co 2a 4.83 .
1 N 2a 17 Co 2a 4.61 .
1 N 2a 18 Co 2a 3.36 .
1 N 2a 19 Zr 2a 2.32 .
1 N 2a 20 Zr 2a 4.15 .
1 N 2a 21 Zr 2a 3.97 .
1 N 2a 22 Zr 2a 2.29 .
2 N 2a 3 Co 2a 3.80 .
2 N 2a 4 Co 2a 4.14 .
2 N 2a 5 Co 4b 4.39 .
2 N 2a 6 Co 4b 4.39 .
2 N 2a 7 Co 4b 3.27 .
2 N 2a 8 Co 4b 3.27 .
2 N 2a 9 Co 2a 3.56 .
2 N 2a 10 Co 2a 1.84 .
2 N 2a 11 Co 2a 3.43 .
2 N 2a 12 Co 2a 1.85 .
2 N 2a 13 Co 2a 3.97 .
2 N 2a 14 Co 2a 1.96 .
2 N 2a 15 Co 2a 4.83 .
2 N 2a 16 Co 2a 3.74 .
2 N 2a 17 Co 2a 3.36 .
2 N 2a 18 Co 2a 4.61 .
2 N 2a 19 Zr 2a 4.15 .
2 N 2a 20 Zr 2a 2.32 .
2 N 2a 21 Zr 2a 2.29 .
2 N 2a 22 Zr 2a 3.97 .
3 Co 2a 4 Co 2a 4.64 .
3 Co 2a 5 Co 4b 2.34 .
3 Co 2a 6 Co 4b 2.34 .
3 Co 2a 7 Co 4b 2.31 .
3 Co 2a 8 Co 4b 2.31 .
3 Co 2a 9 Co 2a 5.30 .
3 Co 2a 10 Co 2a 4.18 .
3 Co 2a 11 Co 2a 2.42 .
3 Co 2a 12 Co 2a 4.05 .
3 Co 2a 13 Co 2a 4.13 .
3 Co 2a 14 Co 2a 2.63 .
3 Co 2a 15 Co 2a 4.17 .
3 Co 2a 16 Co 2a 2.54 .
3 Co 2a 17 Co 2a 2.46 .
3 Co 2a 18 Co 2a 4.12 .
3 Co 2a 19 Zr 2a 2.91 .
3 Co 2a 20 Zr 2a 4.35 .
3 Co 2a 21 Zr 2a 2.84 .
3 Co 2a 22 Zr 2a 4.51 .
4 Co 2a 5 Co 4b 2.31 .
4 Co 2a 6 Co 4b 2.31 .
4 Co 2a 7 Co 4b 2.34 .
4 Co 2a 8 Co 4b 2.34 .
4 Co 2a 9 Co 2a 4.18 .
4 Co 2a 10 Co 2a 5.30 .
4 Co 2a 11 Co 2a 4.05 .
4 Co 2a 12 Co 2a 2.42 .
4 Co 2a 13 Co 2a 2.63 .
4 Co 2a 14 Co 2a 4.13 .
4 Co 2a 15 Co 2a 2.54 .
4 Co 2a 16 Co 2a 4.17 .
4 Co 2a 17 Co 2a 4.12 .
4 Co 2a 18 Co 2a 2.46 .
4 Co 2a 19 Zr 2a 4.35 .
4 Co 2a 20 Zr 2a 2.91 .
4 Co 2a 21 Zr 2a 4.51 .
4 Co 2a 22 Zr 2a 2.84 .
5 Co 4b 6 Co 4b 2.27 .
5 Co 4b 7 Co 4b 4.64 .
5 Co 4b 8 Co 4b 4.05 .
5 Co 4b 9 Co 2a 4.19 .
5 Co 4b 10 Co 2a 4.16 .
5 Co 4b 11 Co 2a 2.44 .
5 Co 4b 12 Co 2a 4.11 .
5 Co 4b 13 Co 2a 2.78 .
5 Co 4b 14 Co 2a 2.60 .
5 Co 4b 15 Co 2a 2.58 .
5 Co 4b 16 Co 2a 2.55 .
5 Co 4b 17 Co 2a 4.09 .
5 Co 4b 18 Co 2a 2.43 .
5 Co 4b 19 Zr 2a 2.84 .
5 Co 4b 20 Zr 2a 4.37 .
5 Co 4b 21 Zr 2a 4.29 .
5 Co 4b 22 Zr 2a 3.00 .
6 Co 4b 7 Co 4b 4.05 .
6 Co 4b 8 Co 4b 4.64 .
6 Co 4b 9 Co 2a 4.19 .
6 Co 4b 10 Co 2a 4.16 .
6 Co 4b 11 Co 2a 2.44 .
6 Co 4b 12 Co 2a 4.11 .
6 Co 4b 13 Co 2a 2.78 .
6 Co 4b 14 Co 2a 2.60 .
6 Co 4b 15 Co 2a 2.58 .
6 Co 4b 16 Co 2a 2.55 .
6 Co 4b 17 Co 2a 4.09 .
6 Co 4b 18 Co 2a 2.43 .
6 Co 4b 19 Zr 2a 2.84 .
6 Co 4b 20 Zr 2a 4.37 .
6 Co 4b 21 Zr 2a 4.29 .
6 Co 4b 22 Zr 2a 3.00 .
7 Co 4b 8 Co 4b 2.27 .
7 Co 4b 9 Co 2a 4.16 .
7 Co 4b 10 Co 2a 4.19 .
7 Co 4b 11 Co 2a 4.11 .
7 Co 4b 12 Co 2a 2.44 .
7 Co 4b 13 Co 2a 2.60 .
7 Co 4b 14 Co 2a 2.78 .
7 Co 4b 15 Co 2a 2.55 .
7 Co 4b 16 Co 2a 2.58 .
7 Co 4b 17 Co 2a 2.43 .
7 Co 4b 18 Co 2a 4.09 .
7 Co 4b 19 Zr 2a 4.37 .
7 Co 4b 20 Zr 2a 2.84 .
7 Co 4b 21 Zr 2a 3.00 .
7 Co 4b 22 Zr 2a 4.29 .
8 Co 4b 9 Co 2a 4.16 .
8 Co 4b 10 Co 2a 4.19 .
8 Co 4b 11 Co 2a 4.11 .
8 Co 4b 12 Co 2a 2.44 .
8 Co 4b 13 Co 2a 2.60 .
8 Co 4b 14 Co 2a 2.78 .
8 Co 4b 15 Co 2a 2.55 .
8 Co 4b 16 Co 2a 2.58 .
8 Co 4b 17 Co 2a 2.43 .
8 Co 4b 18 Co 2a 4.09 .
8 Co 4b 19 Zr 2a 4.37 .
8 Co 4b 20 Zr 2a 2.84 .
8 Co 4b 21 Zr 2a 3.00 .
8 Co 4b 22 Zr 2a 4.29 .
9 Co 2a 10 Co 2a 4.64 .
9 Co 2a 11 Co 2a 3.68 .
9 Co 2a 12 Co 2a 3.10 .
9 Co 2a 13 Co 2a 2.61 .
9 Co 2a 14 Co 2a 5.07 .
9 Co 2a 15 Co 2a 2.38 .
9 Co 2a 16 Co 2a 5.21 .
9 Co 2a 17 Co 2a 3.04 .
9 Co 2a 18 Co 2a 3.01 .
9 Co 2a 19 Zr 2a 2.88 .
9 Co 2a 20 Zr 2a 2.80 .
9 Co 2a 21 Zr 2a 2.77 .
9 Co 2a 22 Zr 2a 3.07 .
10 Co 2a 11 Co 2a 3.10 .
10 Co 2a 12 Co 2a 3.68 .
10 Co 2a 13 Co 2a 5.07 .
10 Co 2a 14 Co 2a 2.61 .
10 Co 2a 15 Co 2a 5.21 .
10 Co 2a 16 Co 2a 2.38 .
10 Co 2a 17 Co 2a 3.01 .
10 Co 2a 18 Co 2a 3.04 .
10 Co 2a 19 Zr 2a 2.80 .
10 Co 2a 20 Zr 2a 2.88 .
10 Co 2a 21 Zr 2a 3.07 .
10 Co 2a 22 Zr 2a 2.77 .
11 Co 2a 12 Co 2a 4.64 .
11 Co 2a 13 Co 2a 2.91 .
11 Co 2a 14 Co 2a 2.67 .
11 Co 2a 15 Co 2a 4.15 .
11 Co 2a 16 Co 2a 4.09 .
11 Co 2a 17 Co 2a 4.03 .
11 Co 2a 18 Co 2a 4.41 .
11 Co 2a 19 Zr 2a 2.88 .
11 Co 2a 20 Zr 2a 5.13 .
11 Co 2a 21 Zr 2a 2.57 .
11 Co 2a 22 Zr 2a 2.81 .
12 Co 2a 13 Co 2a 2.67 .
12 Co 2a 14 Co 2a 2.91 .
12 Co 2a 15 Co 2a 4.09 .
12 Co 2a 16 Co 2a 4.15 .
12 Co 2a 17 Co 2a 4.41 .
12 Co 2a 18 Co 2a 4.03 .
12 Co 2a 19 Zr 2a 5.13 .
12 Co 2a 20 Zr 2a 2.88 .
12 Co 2a 21 Zr 2a 2.81 .
12 Co 2a 22 Zr 2a 2.57 .
13 Co 2a 14 Co 2a 4.64 .
13 Co 2a 15 Co 2a 2.44 .
13 Co 2a 16 Co 2a 5.17 .
13 Co 2a 17 Co 2a 4.27 .
13 Co 2a 18 Co 2a 4.33 .
13 Co 2a 19 Zr 2a 4.27 .
13 Co 2a 20 Zr 2a 4.52 .
13 Co 2a 21 Zr 2a 3.06 .
13 Co 2a 22 Zr 2a 2.91 .
14 Co 2a 15 Co 2a 5.17 .
14 Co 2a 16 Co 2a 2.44 .
14 Co 2a 17 Co 2a 4.33 .
14 Co 2a 18 Co 2a 4.27 .
14 Co 2a 19 Zr 2a 4.52 .
14 Co 2a 20 Zr 2a 4.27 .
14 Co 2a 21 Zr 2a 2.91 .
14 Co 2a 22 Zr 2a 3.06 .
15 Co 2a 16 Co 2a 4.64 .
15 Co 2a 17 Co 2a 2.86 .
15 Co 2a 18 Co 2a 2.81 .
15 Co 2a 19 Zr 2a 3.07 .
15 Co 2a 20 Zr 2a 3.00 .
15 Co 2a 21 Zr 2a 4.43 .
15 Co 2a 22 Zr 2a 4.52 .
16 Co 2a 17 Co 2a 2.81 .
16 Co 2a 18 Co 2a 2.86 .
16 Co 2a 19 Zr 2a 3.00 .
16 Co 2a 20 Zr 2a 3.07 .
16 Co 2a 21 Zr 2a 4.52 .
16 Co 2a 22 Zr 2a 4.43 .
17 Co 2a 18 Co 2a 4.64 .
17 Co 2a 19 Zr 2a 2.74 .
17 Co 2a 20 Zr 2a 2.69 .
17 Co 2a 21 Zr 2a 2.75 .
17 Co 2a 22 Zr 2a 5.21 .
18 Co 2a 19 Zr 2a 2.69 .
18 Co 2a 20 Zr 2a 2.74 .
18 Co 2a 21 Zr 2a 5.21 .
18 Co 2a 22 Zr 2a 2.75 .
19 Zr 2a 20 Zr 2a 4.64 .
19 Zr 2a 21 Zr 2a 3.70 .
19 Zr 2a 22 Zr 2a 3.39 .
20 Zr 2a 21 Zr 2a 3.39 .
20 Zr 2a 22 Zr 2a 3.70 .
21 Zr 2a 22 Zr 2a 4.64 .
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) = (6, 12, 8) 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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