Material:

ZrCo9N2

ID:

MMD-696

Explore database:

Compounds with the same formula: ZrCo9N2 (11 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

orthorhombic

Space group number

44

Hermann-Mauguin

Imm2

Hall

I 2 -2

Point group

mm2

Structure data:

Normalized formula

ZrCo9N2

The number of formula units per unit cell

2

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

12

Structure search

AGA search

Lattice parameters:

a (Å)

3.5620

b (Å)

3.5060

c (Å)

21.7762

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

271.949

Density (g/cm3)

7.933

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-119.1 meV/atom

Formation energy above hull

181.8 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: ZrCo9N2

11 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

24.34 μB/cell

Averaged magnetic moment

1.01 μB/atom

Magnetic polarization, Js = μ0Ms

1.04 T (= 827.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.16 MJ/m3 (= 0.27 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.04 MJ/m3 (= -0.07 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.20 MJ/m3 (= -0.34 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.43

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.000000 0.000000 0.980730 0.06 . .
2 N 2a 0.500000 0.500000 0.480730 0.06 . .
3 N 2a 0.000000 0.000000 0.610960 0.01 . .
4 N 2a 0.500000 0.500000 0.110960 0.01 . .
5 Co 2a 0.000000 0.000000 0.892050 1.47 . .
6 Co 2a 0.500000 0.500000 0.392050 1.47 . .
7 Co 2b 0.000000 0.500000 0.141150 0.75 . .
8 Co 2b 0.500000 0.000000 0.641150 0.75 . .
9 Co 2b 0.000000 0.500000 0.812120 1.56 . .
10 Co 2b 0.500000 0.000000 0.312120 1.56 . .
11 Co 2a 0.000000 0.000000 0.229850 1.73 . .
12 Co 2a 0.500000 0.500000 0.729850 1.73 . .
13 Co 2b 0.000000 0.500000 0.312640 1.62 . .
14 Co 2b 0.500000 0.000000 0.812640 1.62 . .
15 Co 2a 0.000000 0.000000 0.732810 1.60 . .
16 Co 2a 0.500000 0.500000 0.232810 1.60 . .
17 Co 2b 0.000000 0.500000 0.653300 0.57 . .
18 Co 2b 0.500000 0.000000 0.153300 0.57 . .
19 Co 2b 0.000000 0.500000 0.974470 0.79 . .
20 Co 2b 0.500000 0.000000 0.474470 0.79 . .
21 Co 2a 0.000000 0.000000 0.390140 1.71 . .
22 Co 2a 0.500000 0.500000 0.890140 1.71 . .
23 Zr 2b 0.000000 0.500000 0.537750 -0.03 . .
24 Zr 2b 0.500000 0.000000 0.037750 -0.03 . .
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 11.17 .
1 N 2a 3 N 2a 8.05 .
1 N 2a 4 N 2a 3.78 .
1 N 2a 5 Co 2a 1.93 .
1 N 2a 6 Co 2a 9.30 .
1 N 2a 7 Co 2b 3.91 .
1 N 2a 8 Co 2b 7.61 .
1 N 2a 9 Co 2b 4.07 .
1 N 2a 10 Co 2b 7.43 .
1 N 2a 11 Co 2a 5.42 .
1 N 2a 12 Co 2a 6.01 .
1 N 2a 13 Co 2b 7.44 .
1 N 2a 14 Co 2b 4.07 .
1 N 2a 15 Co 2a 5.40 .
1 N 2a 16 Co 2a 6.03 .
1 N 2a 17 Co 2b 7.34 .
1 N 2a 18 Co 2b 4.16 .
1 N 2a 19 Co 2b 1.76 .
1 N 2a 20 Co 2b 10.90 .
1 N 2a 21 Co 2a 8.92 .
1 N 2a 22 Co 2a 3.18 .
1 N 2a 23 Zr 2b 9.80 .
1 N 2a 24 Zr 2b 2.17 .
2 N 2a 3 N 2a 3.78 .
2 N 2a 4 N 2a 8.05 .
2 N 2a 5 Co 2a 9.30 .
2 N 2a 6 Co 2a 1.93 .
2 N 2a 7 Co 2b 7.61 .
2 N 2a 8 Co 2b 3.91 .
2 N 2a 9 Co 2b 7.43 .
2 N 2a 10 Co 2b 4.07 .
2 N 2a 11 Co 2a 6.01 .
2 N 2a 12 Co 2a 5.42 .
2 N 2a 13 Co 2b 4.07 .
2 N 2a 14 Co 2b 7.44 .
2 N 2a 15 Co 2a 6.03 .
2 N 2a 16 Co 2a 5.40 .
2 N 2a 17 Co 2b 4.16 .
2 N 2a 18 Co 2b 7.34 .
2 N 2a 19 Co 2b 10.90 .
2 N 2a 20 Co 2b 1.76 .
2 N 2a 21 Co 2a 3.18 .
2 N 2a 22 Co 2a 8.92 .
2 N 2a 23 Zr 2b 2.17 .
2 N 2a 24 Zr 2b 9.80 .
3 N 2a 4 N 2a 11.17 .
3 N 2a 5 Co 2a 6.12 .
3 N 2a 6 Co 2a 5.38 .
3 N 2a 7 Co 2b 10.38 .
3 N 2a 8 Co 2b 1.90 .
3 N 2a 9 Co 2b 4.72 .
3 N 2a 10 Co 2b 6.75 .
3 N 2a 11 Co 2a 8.30 .
3 N 2a 12 Co 2a 3.60 .
3 N 2a 13 Co 2b 6.73 .
3 N 2a 14 Co 2b 4.74 .
3 N 2a 15 Co 2a 2.65 .
3 N 2a 16 Co 2a 8.61 .
3 N 2a 17 Co 2b 1.98 .
3 N 2a 18 Co 2b 10.12 .
3 N 2a 19 Co 2b 8.11 .
3 N 2a 20 Co 2b 3.46 .
3 N 2a 21 Co 2a 4.81 .
3 N 2a 22 Co 2a 6.57 .
3 N 2a 23 Zr 2b 2.37 .
3 N 2a 24 Zr 2b 9.46 .
4 N 2a 5 Co 2a 5.38 .
4 N 2a 6 Co 2a 6.12 .
4 N 2a 7 Co 2b 1.90 .
4 N 2a 8 Co 2b 10.38 .
4 N 2a 9 Co 2b 6.75 .
4 N 2a 10 Co 2b 4.72 .
4 N 2a 11 Co 2a 3.60 .
4 N 2a 12 Co 2a 8.30 .
4 N 2a 13 Co 2b 4.74 .
4 N 2a 14 Co 2b 6.73 .
4 N 2a 15 Co 2a 8.61 .
4 N 2a 16 Co 2a 2.65 .
4 N 2a 17 Co 2b 10.12 .
4 N 2a 18 Co 2b 1.98 .
4 N 2a 19 Co 2b 3.46 .
4 N 2a 20 Co 2b 8.11 .
4 N 2a 21 Co 2a 6.57 .
4 N 2a 22 Co 2a 4.81 .
4 N 2a 23 Zr 2b 9.46 .
4 N 2a 24 Zr 2b 2.37 .
5 Co 2a 6 Co 2a 11.17 .
5 Co 2a 7 Co 2b 5.70 .
5 Co 2a 8 Co 2b 5.75 .
5 Co 2a 9 Co 2b 2.47 .
5 Co 2a 10 Co 2b 9.32 .
5 Co 2a 11 Co 2a 7.36 .
5 Co 2a 12 Co 2a 4.33 .
5 Co 2a 13 Co 2b 9.33 .
5 Co 2a 14 Co 2b 2.48 .
5 Co 2a 15 Co 2a 3.47 .
5 Co 2a 16 Co 2a 7.83 .
5 Co 2a 17 Co 2b 5.49 .
5 Co 2a 18 Co 2b 5.96 .
5 Co 2a 19 Co 2b 2.51 .
5 Co 2a 20 Co 2b 9.27 .
5 Co 2a 21 Co 2a 10.85 .
5 Co 2a 22 Co 2a 2.50 .
5 Co 2a 23 Zr 2b 7.91 .
5 Co 2a 24 Zr 2b 3.64 .
6 Co 2a 7 Co 2b 5.75 .
6 Co 2a 8 Co 2b 5.70 .
6 Co 2a 9 Co 2b 9.32 .
6 Co 2a 10 Co 2b 2.47 .
6 Co 2a 11 Co 2a 4.33 .
6 Co 2a 12 Co 2a 7.36 .
6 Co 2a 13 Co 2b 2.48 .
6 Co 2a 14 Co 2b 9.33 .
6 Co 2a 15 Co 2a 7.83 .
6 Co 2a 16 Co 2a 3.47 .
6 Co 2a 17 Co 2b 5.96 .
6 Co 2a 18 Co 2b 5.49 .
6 Co 2a 19 Co 2b 9.27 .
6 Co 2a 20 Co 2b 2.51 .
6 Co 2a 21 Co 2a 2.50 .
6 Co 2a 22 Co 2a 10.85 .
6 Co 2a 23 Zr 2b 3.64 .
6 Co 2a 24 Zr 2b 7.91 .
7 Co 2b 8 Co 2b 11.17 .
7 Co 2b 9 Co 2b 7.17 .
7 Co 2b 10 Co 2b 4.48 .
7 Co 2b 11 Co 2a 2.61 .
7 Co 2b 12 Co 2a 9.13 .
7 Co 2b 13 Co 2b 3.73 .
7 Co 2b 14 Co 2b 7.58 .
7 Co 2b 15 Co 2a 9.06 .
7 Co 2b 16 Co 2a 2.68 .
7 Co 2b 17 Co 2b 10.62 .
7 Co 2b 18 Co 2b 2.51 .
7 Co 2b 19 Co 2b 3.63 .
7 Co 2b 20 Co 2b 7.68 .
7 Co 2b 21 Co 2a 5.70 .
7 Co 2b 22 Co 2a 5.75 .
7 Co 2b 23 Zr 2b 8.64 .
7 Co 2b 24 Zr 2b 3.36 .
8 Co 2b 9 Co 2b 4.48 .
8 Co 2b 10 Co 2b 7.17 .
8 Co 2b 11 Co 2a 9.13 .
8 Co 2b 12 Co 2a 2.61 .
8 Co 2b 13 Co 2b 7.58 .
8 Co 2b 14 Co 2b 3.73 .
8 Co 2b 15 Co 2a 2.68 .
8 Co 2b 16 Co 2a 9.06 .
8 Co 2b 17 Co 2b 2.51 .
8 Co 2b 18 Co 2b 10.62 .
8 Co 2b 19 Co 2b 7.68 .
8 Co 2b 20 Co 2b 3.63 .
8 Co 2b 21 Co 2a 5.75 .
8 Co 2b 22 Co 2a 5.70 .
8 Co 2b 23 Zr 2b 3.36 .
8 Co 2b 24 Zr 2b 8.64 .
9 Co 2b 10 Co 2b 11.17 .
9 Co 2b 11 Co 2a 9.26 .
9 Co 2b 12 Co 2a 2.53 .
9 Co 2b 13 Co 2b 10.88 .
9 Co 2b 14 Co 2b 2.50 .
9 Co 2b 15 Co 2a 2.46 .
9 Co 2b 16 Co 2a 9.33 .
9 Co 2b 17 Co 2b 3.46 .
9 Co 2b 18 Co 2b 7.84 .
9 Co 2b 19 Co 2b 3.54 .
9 Co 2b 20 Co 2b 7.77 .
9 Co 2b 21 Co 2a 9.35 .
9 Co 2b 22 Co 2a 2.46 .
9 Co 2b 23 Zr 2b 5.97 .
9 Co 2b 24 Zr 2b 5.51 .
10 Co 2b 11 Co 2a 2.53 .
10 Co 2b 12 Co 2a 9.26 .
10 Co 2b 13 Co 2b 2.50 .
10 Co 2b 14 Co 2b 10.88 .
10 Co 2b 15 Co 2a 9.33 .
10 Co 2b 16 Co 2a 2.46 .
10 Co 2b 17 Co 2b 7.84 .
10 Co 2b 18 Co 2b 3.46 .
10 Co 2b 19 Co 2b 7.77 .
10 Co 2b 20 Co 2b 3.54 .
10 Co 2b 21 Co 2a 2.46 .
10 Co 2b 22 Co 2a 9.35 .
10 Co 2b 23 Zr 2b 5.51 .
10 Co 2b 24 Zr 2b 5.97 .
11 Co 2a 12 Co 2a 11.17 .
11 Co 2a 13 Co 2b 2.51 .
11 Co 2a 14 Co 2b 9.26 .
11 Co 2a 15 Co 2a 10.82 .
11 Co 2a 16 Co 2a 2.50 .
11 Co 2a 17 Co 2b 9.39 .
11 Co 2a 18 Co 2b 2.44 .
11 Co 2a 19 Co 2b 5.83 .
11 Co 2a 20 Co 2b 5.62 .
11 Co 2a 21 Co 2a 3.49 .
11 Co 2a 22 Co 2a 7.81 .
11 Co 2a 23 Zr 2b 6.93 .
11 Co 2a 24 Zr 2b 4.55 .
12 Co 2a 13 Co 2b 9.26 .
12 Co 2a 14 Co 2b 2.51 .
12 Co 2a 15 Co 2a 2.50 .
12 Co 2a 16 Co 2a 10.82 .
12 Co 2a 17 Co 2b 2.44 .
12 Co 2a 18 Co 2b 9.39 .
12 Co 2a 19 Co 2b 5.62 .
12 Co 2a 20 Co 2b 5.83 .
12 Co 2a 21 Co 2a 7.81 .
12 Co 2a 22 Co 2a 3.49 .
12 Co 2a 23 Zr 2b 4.55 .
12 Co 2a 24 Zr 2b 6.93 .
13 Co 2b 14 Co 2b 11.17 .
13 Co 2b 15 Co 2a 9.32 .
13 Co 2b 16 Co 2a 2.49 .
13 Co 2b 17 Co 2b 7.42 .
13 Co 2b 18 Co 2b 4.28 .
13 Co 2b 19 Co 2b 7.36 .
13 Co 2b 20 Co 2b 4.32 .
13 Co 2b 21 Co 2a 2.43 .
13 Co 2b 22 Co 2a 9.37 .
13 Co 2b 23 Zr 2b 4.90 .
13 Co 2b 24 Zr 2b 6.49 .
14 Co 2b 15 Co 2a 2.49 .
14 Co 2b 16 Co 2a 9.32 .
14 Co 2b 17 Co 2b 4.28 .
14 Co 2b 18 Co 2b 7.42 .
14 Co 2b 19 Co 2b 4.32 .
14 Co 2b 20 Co 2b 7.36 .
14 Co 2b 21 Co 2a 9.37 .
14 Co 2b 22 Co 2a 2.43 .
14 Co 2b 23 Zr 2b 6.49 .
14 Co 2b 24 Zr 2b 4.90 .
15 Co 2a 16 Co 2a 11.17 .
15 Co 2a 17 Co 2b 2.46 .
15 Co 2a 18 Co 2b 9.33 .
15 Co 2a 19 Co 2b 5.55 .
15 Co 2a 20 Co 2b 5.90 .
15 Co 2a 21 Co 2a 7.46 .
15 Co 2a 22 Co 2a 4.24 .
15 Co 2a 23 Zr 2b 4.60 .
15 Co 2a 24 Zr 2b 6.88 .
16 Co 2a 17 Co 2b 9.33 .
16 Co 2a 18 Co 2b 2.46 .
16 Co 2a 19 Co 2b 5.90 .
16 Co 2a 20 Co 2b 5.55 .
16 Co 2a 21 Co 2a 4.24 .
16 Co 2a 22 Co 2a 7.46 .
16 Co 2a 23 Zr 2b 6.88 .
16 Co 2a 24 Zr 2b 4.60 .
17 Co 2b 18 Co 2b 11.17 .
17 Co 2b 19 Co 2b 6.99 .
17 Co 2b 20 Co 2b 4.63 .
17 Co 2b 21 Co 2a 5.99 .
17 Co 2b 22 Co 2a 5.46 .
17 Co 2b 23 Zr 2b 2.52 .
17 Co 2b 24 Zr 2b 8.74 .
18 Co 2b 19 Co 2b 4.63 .
18 Co 2b 20 Co 2b 6.99 .
18 Co 2b 21 Co 2a 5.46 .
18 Co 2b 22 Co 2a 5.99 .
18 Co 2b 23 Zr 2b 8.74 .
18 Co 2b 24 Zr 2b 2.52 .
19 Co 2b 20 Co 2b 11.17 .
19 Co 2b 21 Co 2a 9.22 .
19 Co 2b 22 Co 2a 2.56 .
19 Co 2b 23 Zr 2b 9.51 .
19 Co 2b 24 Zr 2b 2.85 .
20 Co 2b 21 Co 2a 2.56 .
20 Co 2b 22 Co 2a 9.22 .
20 Co 2b 23 Zr 2b 2.85 .
20 Co 2b 24 Zr 2b 9.51 .
21 Co 2a 22 Co 2a 11.17 .
21 Co 2a 23 Zr 2b 3.66 .
21 Co 2a 24 Zr 2b 7.88 .
22 Co 2a 23 Zr 2b 7.88 .
22 Co 2a 24 Zr 2b 3.66 .
23 Zr 2b 24 Zr 2b 11.17 .
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) = (16, 16, 2) 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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