Material:

ZrCo7N

ID:

MMD-676

Explore database:

Compounds with the same formula: ZrCo7N (4 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

tetragonal

Space group number

129

Hermann-Mauguin

P4/nmm

Hall

P 4ab 2ab -1ab

Point group

4/mmm

Structure data:

Normalized formula

ZrCo7N

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

9

Structure search

AGA search

Lattice parameters:

a (Å)

3.0270

b (Å)

3.0490

c (Å)

22.7620

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

210.078

Density (g/cm3)

8.185

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-241.8 meV/atom

Formation energy above hull

158.9 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: ZrCo7N

4 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

23.74 μB/cell

Averaged magnetic moment

1.32 μB/atom

Magnetic polarization, Js = μ0Ms

1.32 T (= 1050.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.72 MJ/m3 (= 2.25 meV/cell)

Magnetic anisotropy constant, Kb-c

1.53 MJ/m3 (= 2.01 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.19 MJ/m3 (= -0.25 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.12

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2c 0.250000 0.250000 0.046170 -0.00 . .
2 N 2c 0.750000 0.750000 0.953830 -0.00 . .
3 Co 2c 0.250000 0.250000 0.472410 1.79 . .
4 Co 2c 0.750000 0.750000 0.527590 1.79 . .
5 Co 2c 0.250000 0.250000 0.359750 1.80 . .
6 Co 2c 0.750000 0.750000 0.640250 1.80 . .
7 Co 2c 0.250000 0.250000 0.805540 1.85 . .
8 Co 2c 0.750000 0.750000 0.194460 1.85 . .
9 Co 2c 0.250000 0.250000 0.249480 1.73 . .
10 Co 2c 0.750000 0.750000 0.750520 1.73 . .
11 Co 2c 0.250000 0.250000 0.695860 1.81 . .
12 Co 2c 0.750000 0.750000 0.304140 1.81 . .
13 Co 2c 0.250000 0.250000 0.582810 1.81 . .
14 Co 2c 0.750000 0.750000 0.417190 1.81 . .
15 Co 2c 0.250000 0.250000 0.138810 1.42 . .
16 Co 2c 0.750000 0.750000 0.861190 1.42 . .
17 Zr 2c 0.250000 0.250000 0.941380 -0.03 . .
18 Zr 2c 0.750000 0.750000 0.058620 -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 2c 2 N 2c 3.01 .
1 N 2c 3 Co 2c 9.70 .
1 N 2c 4 Co 2c 11.17 .
1 N 2c 5 Co 2c 7.14 .
1 N 2c 6 Co 2c 9.49 .
1 N 2c 7 Co 2c 5.48 .
1 N 2c 8 Co 2c 4.00 .
1 N 2c 9 Co 2c 4.63 .
1 N 2c 10 Co 2c 7.06 .
1 N 2c 11 Co 2c 7.97 .
1 N 2c 12 Co 2c 6.25 .
1 N 2c 13 Co 2c 10.55 .
1 N 2c 14 Co 2c 8.71 .
1 N 2c 15 Co 2c 2.11 .
1 N 2c 16 Co 2c 4.73 .
1 N 2c 17 Zr 2c 2.39 .
1 N 2c 18 Zr 2c 2.17 .
2 N 2c 3 Co 2c 11.17 .
2 N 2c 4 Co 2c 9.70 .
2 N 2c 5 Co 2c 9.49 .
2 N 2c 6 Co 2c 7.14 .
2 N 2c 7 Co 2c 4.00 .
2 N 2c 8 Co 2c 5.48 .
2 N 2c 9 Co 2c 7.06 .
2 N 2c 10 Co 2c 4.63 .
2 N 2c 11 Co 2c 6.25 .
2 N 2c 12 Co 2c 7.97 .
2 N 2c 13 Co 2c 8.71 .
2 N 2c 14 Co 2c 10.55 .
2 N 2c 15 Co 2c 4.73 .
2 N 2c 16 Co 2c 2.11 .
2 N 2c 17 Zr 2c 2.17 .
2 N 2c 18 Zr 2c 2.39 .
3 Co 2c 4 Co 2c 2.49 .
3 Co 2c 5 Co 2c 2.56 .
3 Co 2c 6 Co 2c 4.38 .
3 Co 2c 7 Co 2c 7.58 .
3 Co 2c 8 Co 2c 6.68 .
3 Co 2c 9 Co 2c 5.07 .
3 Co 2c 10 Co 2c 6.68 .
3 Co 2c 11 Co 2c 5.09 .
3 Co 2c 12 Co 2c 4.39 .
3 Co 2c 13 Co 2c 2.51 .
3 Co 2c 14 Co 2c 2.49 .
3 Co 2c 15 Co 2c 7.59 .
3 Co 2c 16 Co 2c 9.11 .
3 Co 2c 17 Zr 2c 10.67 .
3 Co 2c 18 Zr 2c 9.66 .
4 Co 2c 5 Co 2c 4.38 .
4 Co 2c 6 Co 2c 2.56 .
4 Co 2c 7 Co 2c 6.68 .
4 Co 2c 8 Co 2c 7.58 .
4 Co 2c 9 Co 2c 6.68 .
4 Co 2c 10 Co 2c 5.07 .
4 Co 2c 11 Co 2c 4.39 .
4 Co 2c 12 Co 2c 5.09 .
4 Co 2c 13 Co 2c 2.49 .
4 Co 2c 14 Co 2c 2.51 .
4 Co 2c 15 Co 2c 9.11 .
4 Co 2c 16 Co 2c 7.59 .
4 Co 2c 17 Zr 2c 9.66 .
4 Co 2c 18 Zr 2c 10.67 .
5 Co 2c 6 Co 2c 6.74 .
5 Co 2c 7 Co 2c 10.15 .
5 Co 2c 8 Co 2c 4.33 .
5 Co 2c 9 Co 2c 2.51 .
5 Co 2c 10 Co 2c 9.15 .
5 Co 2c 11 Co 2c 7.65 .
5 Co 2c 12 Co 2c 2.49 .
5 Co 2c 13 Co 2c 5.08 .
5 Co 2c 14 Co 2c 2.51 .
5 Co 2c 15 Co 2c 5.03 .
5 Co 2c 16 Co 2c 11.55 .
5 Co 2c 17 Zr 2c 9.52 .
5 Co 2c 18 Zr 2c 7.18 .
6 Co 2c 7 Co 2c 4.33 .
6 Co 2c 8 Co 2c 10.15 .
6 Co 2c 9 Co 2c 9.15 .
6 Co 2c 10 Co 2c 2.51 .
6 Co 2c 11 Co 2c 2.49 .
6 Co 2c 12 Co 2c 7.65 .
6 Co 2c 13 Co 2c 2.51 .
6 Co 2c 14 Co 2c 5.08 .
6 Co 2c 15 Co 2c 11.55 .
6 Co 2c 16 Co 2c 5.03 .
6 Co 2c 17 Zr 2c 7.18 .
6 Co 2c 18 Zr 2c 9.52 .
7 Co 2c 8 Co 2c 9.11 .
7 Co 2c 9 Co 2c 10.10 .
7 Co 2c 10 Co 2c 2.49 .
7 Co 2c 11 Co 2c 2.50 .
7 Co 2c 12 Co 2c 11.55 .
7 Co 2c 13 Co 2c 5.07 .
7 Co 2c 14 Co 2c 9.10 .
7 Co 2c 15 Co 2c 7.59 .
7 Co 2c 16 Co 2c 2.49 .
7 Co 2c 17 Zr 2c 3.09 .
7 Co 2c 18 Zr 2c 6.15 .
8 Co 2c 9 Co 2c 2.49 .
8 Co 2c 10 Co 2c 10.10 .
8 Co 2c 11 Co 2c 11.55 .
8 Co 2c 12 Co 2c 2.50 .
8 Co 2c 13 Co 2c 9.10 .
8 Co 2c 14 Co 2c 5.07 .
8 Co 2c 15 Co 2c 2.49 .
8 Co 2c 16 Co 2c 7.59 .
8 Co 2c 17 Zr 2c 6.15 .
8 Co 2c 18 Zr 2c 3.09 .
9 Co 2c 10 Co 2c 11.56 .
9 Co 2c 11 Co 2c 10.16 .
9 Co 2c 12 Co 2c 2.48 .
9 Co 2c 13 Co 2c 7.59 .
9 Co 2c 14 Co 2c 4.38 .
9 Co 2c 15 Co 2c 2.52 .
9 Co 2c 16 Co 2c 9.10 .
9 Co 2c 17 Zr 2c 7.01 .
9 Co 2c 18 Zr 2c 4.85 .
10 Co 2c 11 Co 2c 2.48 .
10 Co 2c 12 Co 2c 10.16 .
10 Co 2c 13 Co 2c 4.38 .
10 Co 2c 14 Co 2c 7.59 .
10 Co 2c 15 Co 2c 9.10 .
10 Co 2c 16 Co 2c 2.52 .
10 Co 2c 17 Zr 2c 4.85 .
10 Co 2c 18 Zr 2c 7.01 .
11 Co 2c 12 Co 2c 9.17 .
11 Co 2c 13 Co 2c 2.57 .
11 Co 2c 14 Co 2c 6.70 .
11 Co 2c 15 Co 2c 10.08 .
11 Co 2c 16 Co 2c 4.33 .
11 Co 2c 17 Zr 2c 5.59 .
11 Co 2c 18 Zr 2c 8.53 .
12 Co 2c 13 Co 2c 6.70 .
12 Co 2c 14 Co 2c 2.57 .
12 Co 2c 15 Co 2c 4.33 .
12 Co 2c 16 Co 2c 10.08 .
12 Co 2c 17 Zr 2c 8.53 .
12 Co 2c 18 Zr 2c 5.59 .
13 Co 2c 14 Co 2c 4.34 .
13 Co 2c 15 Co 2c 10.11 .
13 Co 2c 16 Co 2c 6.69 .
13 Co 2c 17 Zr 2c 8.16 .
13 Co 2c 18 Zr 2c 11.04 .
14 Co 2c 15 Co 2c 6.69 .
14 Co 2c 16 Co 2c 10.11 .
14 Co 2c 17 Zr 2c 11.04 .
14 Co 2c 18 Zr 2c 8.16 .
15 Co 2c 16 Co 2c 6.67 .
15 Co 2c 17 Zr 2c 4.49 .
15 Co 2c 18 Zr 2c 2.82 .
16 Co 2c 17 Zr 2c 2.82 .
16 Co 2c 18 Zr 2c 4.49 .
17 Zr 2c 18 Zr 2c 3.43 .
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) = (20, 20, 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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