Material:

ZrCo9N2

ID:

MMD-699

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)

3.5580

b (Å)

3.5030

c (Å)

21.8321

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

272.108

Density (g/cm3)

7.929

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-119.0 meV/atom

Formation energy above hull

249.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

24.33 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 (= -0.37 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 2a 0.000000 0.000000 0.395710 0.01 . .
2 N 2a 0.500000 0.500000 0.895710 0.01 . .
3 N 2a 0.000000 0.000000 0.025970 0.06 . .
4 N 2a 0.500000 0.500000 0.525970 0.06 . .
5 Co 2b 0.000000 0.500000 0.693890 1.62 . .
6 Co 2b 0.500000 0.000000 0.193890 1.62 . .
7 Co 2b 0.000000 0.500000 0.353290 0.57 . .
8 Co 2b 0.500000 0.000000 0.853290 0.57 . .
9 Co 2a 0.000000 0.000000 0.776650 1.73 . .
10 Co 2a 0.500000 0.500000 0.276650 1.73 . .
11 Co 2a 0.000000 0.000000 0.616560 1.71 . .
12 Co 2a 0.500000 0.500000 0.116560 1.71 . .
13 Co 2b 0.000000 0.500000 0.032310 0.78 . .
14 Co 2b 0.500000 0.000000 0.532310 0.78 . .
15 Co 2b 0.000000 0.500000 0.194430 1.55 . .
16 Co 2b 0.500000 0.000000 0.694430 1.55 . .
17 Co 2b 0.000000 0.500000 0.865370 0.74 . .
18 Co 2b 0.500000 0.000000 0.365370 0.74 . .
19 Co 2a 0.000000 0.000000 0.114560 1.47 . .
20 Co 2a 0.500000 0.500000 0.614560 1.47 . .
21 Co 2a 0.000000 0.000000 0.273920 1.60 . .
22 Co 2a 0.500000 0.500000 0.773920 1.60 . .
23 Zr 2b 0.000000 0.500000 0.468670 -0.03 . .
24 Zr 2b 0.500000 0.000000 0.968670 -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 11.20 .
1 N 2a 3 N 2a 8.07 .
1 N 2a 4 N 2a 3.78 .
1 N 2a 5 Co 2b 6.74 .
1 N 2a 6 Co 2b 4.75 .
1 N 2a 7 Co 2b 1.98 .
1 N 2a 8 Co 2b 10.15 .
1 N 2a 9 Co 2a 8.32 .
1 N 2a 10 Co 2a 3.60 .
1 N 2a 11 Co 2a 4.82 .
1 N 2a 12 Co 2a 6.59 .
1 N 2a 13 Co 2b 8.12 .
1 N 2a 14 Co 2b 3.47 .
1 N 2a 15 Co 2b 4.73 .
1 N 2a 16 Co 2b 6.76 .
1 N 2a 17 Co 2b 10.40 .
1 N 2a 18 Co 2b 1.90 .
1 N 2a 19 Co 2a 6.14 .
1 N 2a 20 Co 2a 5.39 .
1 N 2a 21 Co 2a 2.66 .
1 N 2a 22 Co 2a 8.63 .
1 N 2a 23 Zr 2b 2.37 .
1 N 2a 24 Zr 2b 9.49 .
2 N 2a 3 N 2a 3.78 .
2 N 2a 4 N 2a 8.07 .
2 N 2a 5 Co 2b 4.75 .
2 N 2a 6 Co 2b 6.74 .
2 N 2a 7 Co 2b 10.15 .
2 N 2a 8 Co 2b 1.98 .
2 N 2a 9 Co 2a 3.60 .
2 N 2a 10 Co 2a 8.32 .
2 N 2a 11 Co 2a 6.59 .
2 N 2a 12 Co 2a 4.82 .
2 N 2a 13 Co 2b 3.47 .
2 N 2a 14 Co 2b 8.12 .
2 N 2a 15 Co 2b 6.76 .
2 N 2a 16 Co 2b 4.73 .
2 N 2a 17 Co 2b 1.90 .
2 N 2a 18 Co 2b 10.40 .
2 N 2a 19 Co 2a 5.39 .
2 N 2a 20 Co 2a 6.14 .
2 N 2a 21 Co 2a 8.63 .
2 N 2a 22 Co 2a 2.66 .
2 N 2a 23 Zr 2b 9.49 .
2 N 2a 24 Zr 2b 2.37 .
3 N 2a 4 N 2a 11.20 .
3 N 2a 5 Co 2b 7.46 .
3 N 2a 6 Co 2b 4.07 .
3 N 2a 7 Co 2b 7.36 .
3 N 2a 8 Co 2b 4.17 .
3 N 2a 9 Co 2a 5.44 .
3 N 2a 10 Co 2a 6.02 .
3 N 2a 11 Co 2a 8.94 .
3 N 2a 12 Co 2a 3.18 .
3 N 2a 13 Co 2b 1.76 .
3 N 2a 14 Co 2b 10.92 .
3 N 2a 15 Co 2b 4.07 .
3 N 2a 16 Co 2b 7.45 .
3 N 2a 17 Co 2b 3.92 .
3 N 2a 18 Co 2b 7.62 .
3 N 2a 19 Co 2a 1.93 .
3 N 2a 20 Co 2a 9.32 .
3 N 2a 21 Co 2a 5.41 .
3 N 2a 22 Co 2a 6.04 .
3 N 2a 23 Zr 2b 9.82 .
3 N 2a 24 Zr 2b 2.17 .
4 N 2a 5 Co 2b 4.07 .
4 N 2a 6 Co 2b 7.46 .
4 N 2a 7 Co 2b 4.17 .
4 N 2a 8 Co 2b 7.36 .
4 N 2a 9 Co 2a 6.02 .
4 N 2a 10 Co 2a 5.44 .
4 N 2a 11 Co 2a 3.18 .
4 N 2a 12 Co 2a 8.94 .
4 N 2a 13 Co 2b 10.92 .
4 N 2a 14 Co 2b 1.76 .
4 N 2a 15 Co 2b 7.45 .
4 N 2a 16 Co 2b 4.07 .
4 N 2a 17 Co 2b 7.62 .
4 N 2a 18 Co 2b 3.92 .
4 N 2a 19 Co 2a 9.32 .
4 N 2a 20 Co 2a 1.93 .
4 N 2a 21 Co 2a 6.04 .
4 N 2a 22 Co 2a 5.41 .
4 N 2a 23 Zr 2b 2.17 .
4 N 2a 24 Zr 2b 9.82 .
5 Co 2b 6 Co 2b 11.20 .
5 Co 2b 7 Co 2b 7.44 .
5 Co 2b 8 Co 2b 4.28 .
5 Co 2b 9 Co 2a 2.52 .
5 Co 2b 10 Co 2a 9.28 .
5 Co 2b 11 Co 2a 2.43 .
5 Co 2b 12 Co 2a 9.40 .
5 Co 2b 13 Co 2b 7.39 .
5 Co 2b 14 Co 2b 4.32 .
5 Co 2b 15 Co 2b 10.90 .
5 Co 2b 16 Co 2b 2.50 .
5 Co 2b 17 Co 2b 3.74 .
5 Co 2b 18 Co 2b 7.59 .
5 Co 2b 19 Co 2a 9.35 .
5 Co 2b 20 Co 2a 2.48 .
5 Co 2b 21 Co 2a 9.33 .
5 Co 2b 22 Co 2a 2.49 .
5 Co 2b 23 Zr 2b 4.92 .
5 Co 2b 24 Zr 2b 6.50 .
6 Co 2b 7 Co 2b 4.28 .
6 Co 2b 8 Co 2b 7.44 .
6 Co 2b 9 Co 2a 9.28 .
6 Co 2b 10 Co 2a 2.52 .
6 Co 2b 11 Co 2a 9.40 .
6 Co 2b 12 Co 2a 2.43 .
6 Co 2b 13 Co 2b 4.32 .
6 Co 2b 14 Co 2b 7.39 .
6 Co 2b 15 Co 2b 2.50 .
6 Co 2b 16 Co 2b 10.90 .
6 Co 2b 17 Co 2b 7.59 .
6 Co 2b 18 Co 2b 3.74 .
6 Co 2b 19 Co 2a 2.48 .
6 Co 2b 20 Co 2a 9.35 .
6 Co 2b 21 Co 2a 2.49 .
6 Co 2b 22 Co 2a 9.33 .
6 Co 2b 23 Zr 2b 6.50 .
6 Co 2b 24 Zr 2b 4.92 .
7 Co 2b 8 Co 2b 11.20 .
7 Co 2b 9 Co 2a 9.41 .
7 Co 2b 10 Co 2a 2.44 .
7 Co 2b 11 Co 2a 6.01 .
7 Co 2b 12 Co 2a 5.47 .
7 Co 2b 13 Co 2b 7.01 .
7 Co 2b 14 Co 2b 4.64 .
7 Co 2b 15 Co 2b 3.47 .
7 Co 2b 16 Co 2b 7.86 .
7 Co 2b 17 Co 2b 10.65 .
7 Co 2b 18 Co 2b 2.51 .
7 Co 2b 19 Co 2a 5.50 .
7 Co 2b 20 Co 2a 5.98 .
7 Co 2b 21 Co 2a 2.46 .
7 Co 2b 22 Co 2a 9.35 .
7 Co 2b 23 Zr 2b 2.52 .
7 Co 2b 24 Zr 2b 8.76 .
8 Co 2b 9 Co 2a 2.44 .
8 Co 2b 10 Co 2a 9.41 .
8 Co 2b 11 Co 2a 5.47 .
8 Co 2b 12 Co 2a 6.01 .
8 Co 2b 13 Co 2b 4.64 .
8 Co 2b 14 Co 2b 7.01 .
8 Co 2b 15 Co 2b 7.86 .
8 Co 2b 16 Co 2b 3.47 .
8 Co 2b 17 Co 2b 2.51 .
8 Co 2b 18 Co 2b 10.65 .
8 Co 2b 19 Co 2a 5.98 .
8 Co 2b 20 Co 2a 5.50 .
8 Co 2b 21 Co 2a 9.35 .
8 Co 2b 22 Co 2a 2.46 .
8 Co 2b 23 Zr 2b 8.76 .
8 Co 2b 24 Zr 2b 2.52 .
9 Co 2a 10 Co 2a 11.20 .
9 Co 2a 11 Co 2a 3.50 .
9 Co 2a 12 Co 2a 7.83 .
9 Co 2a 13 Co 2b 5.85 .
9 Co 2a 14 Co 2b 5.62 .
9 Co 2a 15 Co 2b 9.29 .
9 Co 2a 16 Co 2b 2.53 .
9 Co 2a 17 Co 2b 2.61 .
9 Co 2a 18 Co 2b 9.15 .
9 Co 2a 19 Co 2a 7.38 .
9 Co 2a 20 Co 2a 4.33 .
9 Co 2a 21 Co 2a 10.86 .
9 Co 2a 22 Co 2a 2.50 .
9 Co 2a 23 Zr 2b 6.95 .
9 Co 2a 24 Zr 2b 4.55 .
10 Co 2a 11 Co 2a 7.83 .
10 Co 2a 12 Co 2a 3.50 .
10 Co 2a 13 Co 2b 5.62 .
10 Co 2a 14 Co 2b 5.85 .
10 Co 2a 15 Co 2b 2.53 .
10 Co 2a 16 Co 2b 9.29 .
10 Co 2a 17 Co 2b 9.15 .
10 Co 2a 18 Co 2b 2.61 .
10 Co 2a 19 Co 2a 4.33 .
10 Co 2a 20 Co 2a 7.38 .
10 Co 2a 21 Co 2a 2.50 .
10 Co 2a 22 Co 2a 10.86 .
10 Co 2a 23 Zr 2b 4.55 .
10 Co 2a 24 Zr 2b 6.95 .
11 Co 2a 12 Co 2a 11.20 .
11 Co 2a 13 Co 2b 9.24 .
11 Co 2a 14 Co 2b 2.56 .
11 Co 2a 15 Co 2b 9.38 .
11 Co 2a 16 Co 2b 2.46 .
11 Co 2a 17 Co 2b 5.71 .
11 Co 2a 18 Co 2b 5.77 .
11 Co 2a 19 Co 2a 10.87 .
11 Co 2a 20 Co 2a 2.50 .
11 Co 2a 21 Co 2a 7.48 .
11 Co 2a 22 Co 2a 4.25 .
11 Co 2a 23 Zr 2b 3.67 .
11 Co 2a 24 Zr 2b 7.89 .
12 Co 2a 13 Co 2b 2.56 .
12 Co 2a 14 Co 2b 9.24 .
12 Co 2a 15 Co 2b 2.46 .
12 Co 2a 16 Co 2b 9.38 .
12 Co 2a 17 Co 2b 5.77 .
12 Co 2a 18 Co 2b 5.71 .
12 Co 2a 19 Co 2a 2.50 .
12 Co 2a 20 Co 2a 10.87 .
12 Co 2a 21 Co 2a 4.25 .
12 Co 2a 22 Co 2a 7.48 .
12 Co 2a 23 Zr 2b 7.89 .
12 Co 2a 24 Zr 2b 3.67 .
13 Co 2b 14 Co 2b 11.20 .
13 Co 2b 15 Co 2b 3.54 .
13 Co 2b 16 Co 2b 7.79 .
13 Co 2b 17 Co 2b 3.64 .
13 Co 2b 18 Co 2b 7.69 .
13 Co 2b 19 Co 2a 2.51 .
13 Co 2b 20 Co 2a 9.29 .
13 Co 2b 21 Co 2a 5.56 .
13 Co 2b 22 Co 2a 5.92 .
13 Co 2b 23 Zr 2b 9.53 .
13 Co 2b 24 Zr 2b 2.86 .
14 Co 2b 15 Co 2b 7.79 .
14 Co 2b 16 Co 2b 3.54 .
14 Co 2b 17 Co 2b 7.69 .
14 Co 2b 18 Co 2b 3.64 .
14 Co 2b 19 Co 2a 9.29 .
14 Co 2b 20 Co 2a 2.51 .
14 Co 2b 21 Co 2a 5.92 .
14 Co 2b 22 Co 2a 5.56 .
14 Co 2b 23 Zr 2b 2.86 .
14 Co 2b 24 Zr 2b 9.53 .
15 Co 2b 16 Co 2b 11.20 .
15 Co 2b 17 Co 2b 7.18 .
15 Co 2b 18 Co 2b 4.49 .
15 Co 2b 19 Co 2a 2.47 .
15 Co 2b 20 Co 2a 9.34 .
15 Co 2b 21 Co 2a 2.47 .
15 Co 2b 22 Co 2a 9.35 .
15 Co 2b 23 Zr 2b 5.99 .
15 Co 2b 24 Zr 2b 5.53 .
16 Co 2b 17 Co 2b 4.49 .
16 Co 2b 18 Co 2b 7.18 .
16 Co 2b 19 Co 2a 9.34 .
16 Co 2b 20 Co 2a 2.47 .
16 Co 2b 21 Co 2a 9.35 .
16 Co 2b 22 Co 2a 2.47 .
16 Co 2b 23 Zr 2b 5.53 .
16 Co 2b 24 Zr 2b 5.99 .
17 Co 2b 18 Co 2b 11.20 .
17 Co 2b 19 Co 2a 5.72 .
17 Co 2b 20 Co 2a 5.76 .
17 Co 2b 21 Co 2a 9.09 .
17 Co 2b 22 Co 2a 2.67 .
17 Co 2b 23 Zr 2b 8.66 .
17 Co 2b 24 Zr 2b 3.36 .
18 Co 2b 19 Co 2a 5.76 .
18 Co 2b 20 Co 2a 5.72 .
18 Co 2b 21 Co 2a 2.67 .
18 Co 2b 22 Co 2a 9.09 .
18 Co 2b 23 Zr 2b 3.36 .
18 Co 2b 24 Zr 2b 8.66 .
19 Co 2a 20 Co 2a 11.20 .
19 Co 2a 21 Co 2a 3.48 .
19 Co 2a 22 Co 2a 7.84 .
19 Co 2a 23 Zr 2b 7.93 .
19 Co 2a 24 Zr 2b 3.65 .
20 Co 2a 21 Co 2a 7.84 .
20 Co 2a 22 Co 2a 3.48 .
20 Co 2a 23 Zr 2b 3.65 .
20 Co 2a 24 Zr 2b 7.93 .
21 Co 2a 22 Co 2a 11.20 .
21 Co 2a 23 Zr 2b 4.60 .
21 Co 2a 24 Zr 2b 6.90 .
22 Co 2a 23 Zr 2b 6.90 .
22 Co 2a 24 Zr 2b 4.60 .
23 Zr 2b 24 Zr 2b 11.20 .
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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