Material:

Zr2Co8N

ID:

MMD-531

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)

8.1034

b (Å)

4.5460

c (Å)

7.4240

α (deg.)

90.000

β (deg.)

93.323

γ (deg.)

90.000

Volume (Å3)

273.027

Density (g/cm3)

8.125

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-250.1 meV/atom

Formation energy above hull

255.7 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

19.86 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

-0.46 MJ/m3 (= -0.79 meV/cell)

Magnetic anisotropy constant, Kb-c

0.28 MJ/m3 (= 0.47 meV/cell)

Magnetic anisotropy constant, Kb-a

0.74 MJ/m3 (= 1.26 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.90

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.000070 0.000000 0.999920 0.07 . .
2 N 2a 0.500070 0.500000 0.999920 0.07 . .
3 Co 2a 0.350240 0.000000 0.614210 1.41 . .
4 Co 2a 0.850240 0.500000 0.614210 1.41 . .
5 Co 4b 0.598170 0.249290 0.607390 1.48 . .
6 Co 4b 0.598170 0.750710 0.607390 1.48 . .
7 Co 4b 0.098170 0.749290 0.607390 1.48 . .
8 Co 4b 0.098170 0.250710 0.607390 1.48 . .
9 Co 2a 0.820030 0.000000 0.139690 1.08 . .
10 Co 2a 0.320030 0.500000 0.139690 1.08 . .
11 Co 2a 0.196280 0.000000 0.884260 0.97 . .
12 Co 2a 0.696280 0.500000 0.884260 0.97 . .
13 Co 2a 0.842010 0.000000 0.789820 1.27 . .
14 Co 2a 0.342010 0.500000 0.789820 1.27 . .
15 Co 2a 0.837660 0.000000 0.460480 1.61 . .
16 Co 2a 0.337660 0.500000 0.460480 1.61 . .
17 Co 2a 0.497930 0.000000 0.333850 0.95 . .
18 Co 2a 0.997930 0.500000 0.333850 0.95 . .
19 Zr 2a 0.162140 0.000000 0.267960 -0.12 . .
20 Zr 2a 0.662140 0.500000 0.267960 -0.12 . .
21 Zr 2a 0.509290 0.000000 0.964120 -0.10 . .
22 Zr 2a 0.009290 0.500000 0.964120 -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 4.65 .
1 N 2a 3 Co 2a 4.15 .
1 N 2a 4 Co 2a 3.80 .
1 N 2a 5 Co 4b 4.39 .
1 N 2a 6 Co 4b 4.39 .
1 N 2a 7 Co 4b 3.27 .
1 N 2a 8 Co 4b 3.27 .
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 3.42 .
1 N 2a 13 Co 2a 1.96 .
1 N 2a 14 Co 2a 3.97 .
1 N 2a 15 Co 2a 3.73 .
1 N 2a 16 Co 2a 4.82 .
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 4.15 .
2 N 2a 5 Co 4b 3.27 .
2 N 2a 6 Co 4b 3.27 .
2 N 2a 7 Co 4b 4.39 .
2 N 2a 8 Co 4b 4.39 .
2 N 2a 9 Co 2a 3.56 .
2 N 2a 10 Co 2a 1.84 .
2 N 2a 11 Co 2a 3.42 .
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 4.82 .
2 N 2a 16 Co 2a 3.73 .
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 4.65 .
3 Co 2a 5 Co 4b 2.31 .
3 Co 2a 6 Co 4b 2.31 .
3 Co 2a 7 Co 4b 2.34 .
3 Co 2a 8 Co 4b 2.34 .
3 Co 2a 9 Co 2a 5.29 .
3 Co 2a 10 Co 2a 4.19 .
3 Co 2a 11 Co 2a 2.42 .
3 Co 2a 12 Co 2a 4.05 .
3 Co 2a 13 Co 2a 4.12 .
3 Co 2a 14 Co 2a 2.62 .
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 2.83 .
3 Co 2a 22 Zr 2a 4.51 .
4 Co 2a 5 Co 4b 2.34 .
4 Co 2a 6 Co 4b 2.34 .
4 Co 2a 7 Co 4b 2.31 .
4 Co 2a 8 Co 4b 2.31 .
4 Co 2a 9 Co 2a 4.19 .
4 Co 2a 10 Co 2a 5.29 .
4 Co 2a 11 Co 2a 4.05 .
4 Co 2a 12 Co 2a 2.42 .
4 Co 2a 13 Co 2a 2.62 .
4 Co 2a 14 Co 2a 4.12 .
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 2.83 .
5 Co 4b 6 Co 4b 2.27 .
5 Co 4b 7 Co 4b 4.65 .
5 Co 4b 8 Co 4b 4.05 .
5 Co 4b 9 Co 2a 4.16 .
5 Co 4b 10 Co 2a 4.19 .
5 Co 4b 11 Co 2a 4.11 .
5 Co 4b 12 Co 2a 2.44 .
5 Co 4b 13 Co 2a 2.59 .
5 Co 4b 14 Co 2a 2.79 .
5 Co 4b 15 Co 2a 2.55 .
5 Co 4b 16 Co 2a 2.58 .
5 Co 4b 17 Co 2a 2.42 .
5 Co 4b 18 Co 2a 4.08 .
5 Co 4b 19 Zr 2a 4.37 .
5 Co 4b 20 Zr 2a 2.84 .
5 Co 4b 21 Zr 2a 3.01 .
5 Co 4b 22 Zr 2a 4.29 .
6 Co 4b 7 Co 4b 4.05 .
6 Co 4b 8 Co 4b 4.65 .
6 Co 4b 9 Co 2a 4.16 .
6 Co 4b 10 Co 2a 4.19 .
6 Co 4b 11 Co 2a 4.11 .
6 Co 4b 12 Co 2a 2.44 .
6 Co 4b 13 Co 2a 2.59 .
6 Co 4b 14 Co 2a 2.79 .
6 Co 4b 15 Co 2a 2.55 .
6 Co 4b 16 Co 2a 2.58 .
6 Co 4b 17 Co 2a 2.42 .
6 Co 4b 18 Co 2a 4.08 .
6 Co 4b 19 Zr 2a 4.37 .
6 Co 4b 20 Zr 2a 2.84 .
6 Co 4b 21 Zr 2a 3.01 .
6 Co 4b 22 Zr 2a 4.29 .
7 Co 4b 8 Co 4b 2.27 .
7 Co 4b 9 Co 2a 4.19 .
7 Co 4b 10 Co 2a 4.16 .
7 Co 4b 11 Co 2a 2.44 .
7 Co 4b 12 Co 2a 4.11 .
7 Co 4b 13 Co 2a 2.79 .
7 Co 4b 14 Co 2a 2.59 .
7 Co 4b 15 Co 2a 2.58 .
7 Co 4b 16 Co 2a 2.55 .
7 Co 4b 17 Co 2a 4.08 .
7 Co 4b 18 Co 2a 2.42 .
7 Co 4b 19 Zr 2a 2.84 .
7 Co 4b 20 Zr 2a 4.37 .
7 Co 4b 21 Zr 2a 4.29 .
7 Co 4b 22 Zr 2a 3.01 .
8 Co 4b 9 Co 2a 4.19 .
8 Co 4b 10 Co 2a 4.16 .
8 Co 4b 11 Co 2a 2.44 .
8 Co 4b 12 Co 2a 4.11 .
8 Co 4b 13 Co 2a 2.79 .
8 Co 4b 14 Co 2a 2.59 .
8 Co 4b 15 Co 2a 2.58 .
8 Co 4b 16 Co 2a 2.55 .
8 Co 4b 17 Co 2a 4.08 .
8 Co 4b 18 Co 2a 2.42 .
8 Co 4b 19 Zr 2a 2.84 .
8 Co 4b 20 Zr 2a 4.37 .
8 Co 4b 21 Zr 2a 4.29 .
8 Co 4b 22 Zr 2a 3.01 .
9 Co 2a 10 Co 2a 4.65 .
9 Co 2a 11 Co 2a 3.68 .
9 Co 2a 12 Co 2a 3.09 .
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 5.22 .
9 Co 2a 17 Co 2a 3.05 .
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 3.09 .
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 5.22 .
10 Co 2a 16 Co 2a 2.38 .
10 Co 2a 17 Co 2a 3.01 .
10 Co 2a 18 Co 2a 3.05 .
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 4.65 .
11 Co 2a 13 Co 2a 2.92 .
11 Co 2a 14 Co 2a 2.67 .
11 Co 2a 15 Co 2a 4.16 .
11 Co 2a 16 Co 2a 4.10 .
11 Co 2a 17 Co 2a 4.02 .
11 Co 2a 18 Co 2a 4.42 .
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 2.92 .
12 Co 2a 15 Co 2a 4.10 .
12 Co 2a 16 Co 2a 4.16 .
12 Co 2a 17 Co 2a 4.42 .
12 Co 2a 18 Co 2a 4.02 .
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 4.65 .
13 Co 2a 15 Co 2a 2.44 .
13 Co 2a 16 Co 2a 5.17 .
13 Co 2a 17 Co 2a 4.26 .
13 Co 2a 18 Co 2a 4.33 .
13 Co 2a 19 Zr 2a 4.27 .
13 Co 2a 20 Zr 2a 4.53 .
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 4.26 .
14 Co 2a 19 Zr 2a 4.53 .
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 4.65 .
15 Co 2a 17 Co 2a 2.86 .
15 Co 2a 18 Co 2a 2.81 .
15 Co 2a 19 Zr 2a 3.06 .
15 Co 2a 20 Zr 2a 3.00 .
15 Co 2a 21 Zr 2a 4.42 .
15 Co 2a 22 Zr 2a 4.53 .
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 3.06 .
16 Co 2a 21 Zr 2a 4.53 .
16 Co 2a 22 Zr 2a 4.42 .
17 Co 2a 18 Co 2a 4.65 .
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 4.65 .
19 Zr 2a 21 Zr 2a 3.71 .
19 Zr 2a 22 Zr 2a 3.39 .
20 Zr 2a 21 Zr 2a 3.39 .
20 Zr 2a 22 Zr 2a 3.71 .
21 Zr 2a 22 Zr 2a 4.65 .
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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