Material:

ZrCo9N2

ID:

MMD-700

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)

3.5590

b (Å)

3.5010

c (Å)

21.8105

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

271.761

Density (g/cm3)

7.939

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-119.1 meV/atom

Formation energy above hull

148.8 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

24.30 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

0.17 MJ/m3 (= 0.29 meV/cell)

Magnetic anisotropy constant, Kb-c

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

Magnetic anisotropy constant, Kb-a

-0.21 MJ/m3 (= -0.36 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.45

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2b 0.000000 0.500000 0.349980 0.01 . .
2 N 2b 0.500000 0.000000 0.849980 0.01 . .
3 N 2b 0.000000 0.500000 0.980210 0.06 . .
4 N 2b 0.500000 0.000000 0.480210 0.06 . .
5 Co 2a 0.000000 0.000000 0.148690 1.55 . .
6 Co 2a 0.500000 0.500000 0.648690 1.55 . .
7 Co 2a 0.000000 0.000000 0.307630 0.56 . .
8 Co 2a 0.500000 0.500000 0.807630 0.56 . .
9 Co 2a 0.000000 0.000000 0.819640 0.74 . .
10 Co 2a 0.500000 0.500000 0.319640 0.74 . .
11 Co 2a 0.000000 0.000000 0.648200 1.62 . .
12 Co 2a 0.500000 0.500000 0.148200 1.62 . .
13 Co 2b 0.000000 0.500000 0.570850 1.70 . .
14 Co 2b 0.500000 0.000000 0.070850 1.70 . .
15 Co 2a 0.000000 0.000000 0.986500 0.78 . .
16 Co 2a 0.500000 0.500000 0.486500 0.78 . .
17 Co 2b 0.000000 0.500000 0.730980 1.73 . .
18 Co 2b 0.500000 0.000000 0.230980 1.73 . .
19 Co 2b 0.000000 0.500000 0.228270 1.60 . .
20 Co 2b 0.500000 0.000000 0.728270 1.60 . .
21 Co 2b 0.000000 0.500000 0.068900 1.47 . .
22 Co 2b 0.500000 0.000000 0.568900 1.47 . .
23 Zr 2a 0.000000 0.000000 0.423050 -0.03 . .
24 Zr 2a 0.500000 0.500000 0.923050 -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 2b 2 N 2b 11.19 .
1 N 2b 3 N 2b 8.06 .
1 N 2b 4 N 2b 3.78 .
1 N 2b 5 Co 2a 4.73 .
1 N 2b 6 Co 2a 6.75 .
1 N 2b 7 Co 2a 1.98 .
1 N 2b 8 Co 2a 10.14 .
1 N 2b 9 Co 2a 10.39 .
1 N 2b 10 Co 2a 1.90 .
1 N 2b 11 Co 2a 6.74 .
1 N 2b 12 Co 2a 4.75 .
1 N 2b 13 Co 2b 4.82 .
1 N 2b 14 Co 2b 6.58 .
1 N 2b 15 Co 2a 8.12 .
1 N 2b 16 Co 2a 3.47 .
1 N 2b 17 Co 2b 8.31 .
1 N 2b 18 Co 2b 3.60 .
1 N 2b 19 Co 2b 2.65 .
1 N 2b 20 Co 2b 8.62 .
1 N 2b 21 Co 2b 6.13 .
1 N 2b 22 Co 2b 5.39 .
1 N 2b 23 Zr 2a 2.37 .
1 N 2b 24 Zr 2a 9.48 .
2 N 2b 3 N 2b 3.78 .
2 N 2b 4 N 2b 8.06 .
2 N 2b 5 Co 2a 6.75 .
2 N 2b 6 Co 2a 4.73 .
2 N 2b 7 Co 2a 10.14 .
2 N 2b 8 Co 2a 1.98 .
2 N 2b 9 Co 2a 1.90 .
2 N 2b 10 Co 2a 10.39 .
2 N 2b 11 Co 2a 4.75 .
2 N 2b 12 Co 2a 6.74 .
2 N 2b 13 Co 2b 6.58 .
2 N 2b 14 Co 2b 4.82 .
2 N 2b 15 Co 2a 3.47 .
2 N 2b 16 Co 2a 8.12 .
2 N 2b 17 Co 2b 3.60 .
2 N 2b 18 Co 2b 8.31 .
2 N 2b 19 Co 2b 8.62 .
2 N 2b 20 Co 2b 2.65 .
2 N 2b 21 Co 2b 5.39 .
2 N 2b 22 Co 2b 6.13 .
2 N 2b 23 Zr 2a 9.48 .
2 N 2b 24 Zr 2a 2.37 .
3 N 2b 4 N 2b 11.19 .
3 N 2b 5 Co 2a 4.07 .
3 N 2b 6 Co 2a 7.45 .
3 N 2b 7 Co 2a 7.35 .
3 N 2b 8 Co 2a 4.16 .
3 N 2b 9 Co 2a 3.92 .
3 N 2b 10 Co 2a 7.61 .
3 N 2b 11 Co 2a 7.45 .
3 N 2b 12 Co 2a 4.07 .
3 N 2b 13 Co 2b 8.93 .
3 N 2b 14 Co 2b 3.18 .
3 N 2b 15 Co 2a 1.76 .
3 N 2b 16 Co 2a 10.91 .
3 N 2b 17 Co 2b 5.44 .
3 N 2b 18 Co 2b 6.01 .
3 N 2b 19 Co 2b 5.41 .
3 N 2b 20 Co 2b 6.04 .
3 N 2b 21 Co 2b 1.93 .
3 N 2b 22 Co 2b 9.31 .
3 N 2b 23 Zr 2a 9.82 .
3 N 2b 24 Zr 2a 2.17 .
4 N 2b 5 Co 2a 7.45 .
4 N 2b 6 Co 2a 4.07 .
4 N 2b 7 Co 2a 4.16 .
4 N 2b 8 Co 2a 7.35 .
4 N 2b 9 Co 2a 7.61 .
4 N 2b 10 Co 2a 3.92 .
4 N 2b 11 Co 2a 4.07 .
4 N 2b 12 Co 2a 7.45 .
4 N 2b 13 Co 2b 3.18 .
4 N 2b 14 Co 2b 8.93 .
4 N 2b 15 Co 2a 10.91 .
4 N 2b 16 Co 2a 1.76 .
4 N 2b 17 Co 2b 6.01 .
4 N 2b 18 Co 2b 5.44 .
4 N 2b 19 Co 2b 6.04 .
4 N 2b 20 Co 2b 5.41 .
4 N 2b 21 Co 2b 9.31 .
4 N 2b 22 Co 2b 1.93 .
4 N 2b 23 Zr 2a 2.17 .
4 N 2b 24 Zr 2a 9.82 .
5 Co 2a 6 Co 2a 11.19 .
5 Co 2a 7 Co 2a 3.47 .
5 Co 2a 8 Co 2a 7.85 .
5 Co 2a 9 Co 2a 7.18 .
5 Co 2a 10 Co 2a 4.49 .
5 Co 2a 11 Co 2a 10.89 .
5 Co 2a 12 Co 2a 2.50 .
5 Co 2a 13 Co 2b 9.37 .
5 Co 2a 14 Co 2b 2.46 .
5 Co 2a 15 Co 2a 3.54 .
5 Co 2a 16 Co 2a 7.78 .
5 Co 2a 17 Co 2b 9.28 .
5 Co 2a 18 Co 2b 2.53 .
5 Co 2a 19 Co 2b 2.47 .
5 Co 2a 20 Co 2b 9.34 .
5 Co 2a 21 Co 2b 2.47 .
5 Co 2a 22 Co 2b 9.34 .
5 Co 2a 23 Zr 2a 5.98 .
5 Co 2a 24 Zr 2a 5.52 .
6 Co 2a 7 Co 2a 7.85 .
6 Co 2a 8 Co 2a 3.47 .
6 Co 2a 9 Co 2a 4.49 .
6 Co 2a 10 Co 2a 7.18 .
6 Co 2a 11 Co 2a 2.50 .
6 Co 2a 12 Co 2a 10.89 .
6 Co 2a 13 Co 2b 2.46 .
6 Co 2a 14 Co 2b 9.37 .
6 Co 2a 15 Co 2a 7.78 .
6 Co 2a 16 Co 2a 3.54 .
6 Co 2a 17 Co 2b 2.53 .
6 Co 2a 18 Co 2b 9.28 .
6 Co 2a 19 Co 2b 9.34 .
6 Co 2a 20 Co 2b 2.47 .
6 Co 2a 21 Co 2b 9.34 .
6 Co 2a 22 Co 2b 2.47 .
6 Co 2a 23 Zr 2a 5.52 .
6 Co 2a 24 Zr 2a 5.98 .
7 Co 2a 8 Co 2a 11.19 .
7 Co 2a 9 Co 2a 10.64 .
7 Co 2a 10 Co 2a 2.51 .
7 Co 2a 11 Co 2a 7.43 .
7 Co 2a 12 Co 2a 4.28 .
7 Co 2a 13 Co 2b 6.00 .
7 Co 2a 14 Co 2b 5.46 .
7 Co 2a 15 Co 2a 7.00 .
7 Co 2a 16 Co 2a 4.63 .
7 Co 2a 17 Co 2b 9.40 .
7 Co 2a 18 Co 2b 2.44 .
7 Co 2a 19 Co 2b 2.46 .
7 Co 2a 20 Co 2b 9.35 .
7 Co 2a 21 Co 2b 5.49 .
7 Co 2a 22 Co 2b 5.97 .
7 Co 2a 23 Zr 2a 2.52 .
7 Co 2a 24 Zr 2a 8.75 .
8 Co 2a 9 Co 2a 2.51 .
8 Co 2a 10 Co 2a 10.64 .
8 Co 2a 11 Co 2a 4.28 .
8 Co 2a 12 Co 2a 7.43 .
8 Co 2a 13 Co 2b 5.46 .
8 Co 2a 14 Co 2b 6.00 .
8 Co 2a 15 Co 2a 4.63 .
8 Co 2a 16 Co 2a 7.00 .
8 Co 2a 17 Co 2b 2.44 .
8 Co 2a 18 Co 2b 9.40 .
8 Co 2a 19 Co 2b 9.35 .
8 Co 2a 20 Co 2b 2.46 .
8 Co 2a 21 Co 2b 5.97 .
8 Co 2a 22 Co 2b 5.49 .
8 Co 2a 23 Zr 2a 8.75 .
8 Co 2a 24 Zr 2a 2.52 .
9 Co 2a 10 Co 2a 11.19 .
9 Co 2a 11 Co 2a 3.74 .
9 Co 2a 12 Co 2a 7.59 .
9 Co 2a 13 Co 2b 5.70 .
9 Co 2a 14 Co 2b 5.76 .
9 Co 2a 15 Co 2a 3.64 .
9 Co 2a 16 Co 2a 7.68 .
9 Co 2a 17 Co 2b 2.61 .
9 Co 2a 18 Co 2b 9.15 .
9 Co 2a 19 Co 2b 9.08 .
9 Co 2a 20 Co 2b 2.67 .
9 Co 2a 21 Co 2b 5.71 .
9 Co 2a 22 Co 2b 5.75 .
9 Co 2a 23 Zr 2a 8.65 .
9 Co 2a 24 Zr 2a 3.36 .
10 Co 2a 11 Co 2a 7.59 .
10 Co 2a 12 Co 2a 3.74 .
10 Co 2a 13 Co 2b 5.76 .
10 Co 2a 14 Co 2b 5.70 .
10 Co 2a 15 Co 2a 7.68 .
10 Co 2a 16 Co 2a 3.64 .
10 Co 2a 17 Co 2b 9.15 .
10 Co 2a 18 Co 2b 2.61 .
10 Co 2a 19 Co 2b 2.67 .
10 Co 2a 20 Co 2b 9.08 .
10 Co 2a 21 Co 2b 5.75 .
10 Co 2a 22 Co 2b 5.71 .
10 Co 2a 23 Zr 2a 3.36 .
10 Co 2a 24 Zr 2a 8.65 .
11 Co 2a 12 Co 2a 11.19 .
11 Co 2a 13 Co 2b 2.43 .
11 Co 2a 14 Co 2b 9.39 .
11 Co 2a 15 Co 2a 7.38 .
11 Co 2a 16 Co 2a 4.32 .
11 Co 2a 17 Co 2b 2.51 .
11 Co 2a 18 Co 2b 9.27 .
11 Co 2a 19 Co 2b 9.32 .
11 Co 2a 20 Co 2b 2.49 .
11 Co 2a 21 Co 2b 9.34 .
11 Co 2a 22 Co 2b 2.48 .
11 Co 2a 23 Zr 2a 4.91 .
11 Co 2a 24 Zr 2a 6.49 .
12 Co 2a 13 Co 2b 9.39 .
12 Co 2a 14 Co 2b 2.43 .
12 Co 2a 15 Co 2a 4.32 .
12 Co 2a 16 Co 2a 7.38 .
12 Co 2a 17 Co 2b 9.27 .
12 Co 2a 18 Co 2b 2.51 .
12 Co 2a 19 Co 2b 2.49 .
12 Co 2a 20 Co 2b 9.32 .
12 Co 2a 21 Co 2b 2.48 .
12 Co 2a 22 Co 2b 9.34 .
12 Co 2a 23 Zr 2a 6.49 .
12 Co 2a 24 Zr 2a 4.91 .
13 Co 2b 14 Co 2b 11.19 .
13 Co 2b 15 Co 2a 9.23 .
13 Co 2b 16 Co 2a 2.56 .
13 Co 2b 17 Co 2b 3.49 .
13 Co 2b 18 Co 2b 7.82 .
13 Co 2b 19 Co 2b 7.47 .
13 Co 2b 20 Co 2b 4.24 .
13 Co 2b 21 Co 2b 10.86 .
13 Co 2b 22 Co 2b 2.50 .
13 Co 2b 23 Zr 2a 3.67 .
13 Co 2b 24 Zr 2a 7.89 .
14 Co 2b 15 Co 2a 2.56 .
14 Co 2b 16 Co 2a 9.23 .
14 Co 2b 17 Co 2b 7.82 .
14 Co 2b 18 Co 2b 3.49 .
14 Co 2b 19 Co 2b 4.24 .
14 Co 2b 20 Co 2b 7.47 .
14 Co 2b 21 Co 2b 2.50 .
14 Co 2b 22 Co 2b 10.86 .
14 Co 2b 23 Zr 2a 7.89 .
14 Co 2b 24 Zr 2a 3.67 .
15 Co 2a 16 Co 2a 11.19 .
15 Co 2a 17 Co 2b 5.84 .
15 Co 2a 18 Co 2b 5.62 .
15 Co 2a 19 Co 2b 5.56 .
15 Co 2a 20 Co 2b 5.91 .
15 Co 2a 21 Co 2b 2.51 .
15 Co 2a 22 Co 2b 9.28 .
15 Co 2a 23 Zr 2a 9.52 .
15 Co 2a 24 Zr 2a 2.85 .
16 Co 2a 17 Co 2b 5.62 .
16 Co 2a 18 Co 2b 5.84 .
16 Co 2a 19 Co 2b 5.91 .
16 Co 2a 20 Co 2b 5.56 .
16 Co 2a 21 Co 2b 9.28 .
16 Co 2a 22 Co 2b 2.51 .
16 Co 2a 23 Zr 2a 2.85 .
16 Co 2a 24 Zr 2a 9.52 .
17 Co 2b 18 Co 2b 11.19 .
17 Co 2b 19 Co 2b 10.85 .
17 Co 2b 20 Co 2b 2.50 .
17 Co 2b 21 Co 2b 7.37 .
17 Co 2b 22 Co 2b 4.33 .
17 Co 2b 23 Zr 2a 6.94 .
17 Co 2b 24 Zr 2a 4.55 .
18 Co 2b 19 Co 2b 2.50 .
18 Co 2b 20 Co 2b 10.85 .
18 Co 2b 21 Co 2b 4.33 .
18 Co 2b 22 Co 2b 7.37 .
18 Co 2b 23 Zr 2a 4.55 .
18 Co 2b 24 Zr 2a 6.94 .
19 Co 2b 20 Co 2b 11.19 .
19 Co 2b 21 Co 2b 3.48 .
19 Co 2b 22 Co 2b 7.84 .
19 Co 2b 23 Zr 2a 4.59 .
19 Co 2b 24 Zr 2a 6.89 .
20 Co 2b 21 Co 2b 7.84 .
20 Co 2b 22 Co 2b 3.48 .
20 Co 2b 23 Zr 2a 6.89 .
20 Co 2b 24 Zr 2a 4.59 .
21 Co 2b 22 Co 2b 11.19 .
21 Co 2b 23 Zr 2a 7.92 .
21 Co 2b 24 Zr 2a 3.64 .
22 Co 2b 23 Zr 2a 3.64 .
22 Co 2b 24 Zr 2a 7.92 .
23 Zr 2a 24 Zr 2a 11.19 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: