Material:

ZrCo5

ID:

MMD-168

Explore database:

Compounds with the same formula: ZrCo5 (5 entries found)
Compounds with the same elements: Zr-Co (42 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

hexagonal

Space group number

182

Hermann-Mauguin

P6_322

Hall

P 6c 2c

Point group

622

Structure data:

Normalized formula

ZrCo5

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

4.6510

b (Å)

4.6510

c (Å)

16.0510

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

300.694

Density (g/cm3)

8.524

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-127.9 meV/atom

Formation energy above hull

62.8 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrCo5

5 entries found

Compounds with the same elements: Zr-Co

42 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

24.36 μB/cell

Averaged magnetic moment

1.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.94 T (= 748.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.05 MJ/m3 (= 1.97 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.22

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 4f 0.333330 0.666670 0.646170 -0.27 . .
2 Zr 4f 0.666660 0.333330 0.146170 -0.27 . .
3 Zr 4f 0.666660 0.333330 0.353830 -0.27 . .
4 Zr 4f 0.333330 0.666660 0.853830 -0.27 . .
5 Co 6g 0.326910 0.000000 0.000000 1.51 . .
6 Co 6g 0.333330 0.666670 0.382250 1.37 . .
7 Co 6g 0.166840 0.333680 0.250000 1.24 . .
8 Co 6g 0.000000 0.000000 0.379480 1.35 . .
9 Co 6g 0.326910 0.326910 0.500000 1.51 . .
10 Co 6g 0.000000 0.326910 0.000000 1.51 . .
11 Co 4f 0.673090 0.000000 0.500000 1.51 . .
12 Co 4f 0.673090 0.673090 0.000000 1.51 . .
13 Co 4f 0.000000 0.673090 0.500000 1.51 . .
14 Co 4f 0.666660 0.333330 0.882250 1.37 . .
15 Co 6h 0.666660 0.333330 0.617750 1.37 . .
16 Co 6h 0.333330 0.666660 0.117750 1.37 . .
17 Co 6h 0.833160 0.166840 0.750000 1.24 . .
18 Co 6h 0.666320 0.833160 0.250000 1.24 . .
19 Co 6h 0.833160 0.666320 0.750000 1.24 . .
20 Co 6h 0.166840 0.833160 0.250000 1.24 . .
21 Co 4e 0.333680 0.166840 0.750000 1.24 . .
22 Co 4e 0.000000 0.000000 0.879480 1.35 . .
23 Co 4e 0.000000 0.000000 0.620520 1.35 . .
24 Co 4e 0.000000 0.000000 0.120520 1.35 . .
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 Zr 4f 2 Zr 4f 8.46 .
1 Zr 4f 3 Zr 4f 5.41 .
1 Zr 4f 4 Zr 4f 3.33 .
1 Zr 4f 5 Co 6g 5.89 .
1 Zr 4f 6 Co 6g 4.24 .
1 Zr 4f 7 Co 6g 6.50 .
1 Zr 4f 8 Co 6g 5.05 .
1 Zr 4f 9 Co 6g 2.82 .
1 Zr 4f 10 Co 6g 5.89 .
1 Zr 4f 11 Co 4f 2.82 .
1 Zr 4f 12 Co 4f 5.89 .
1 Zr 4f 13 Co 4f 2.82 .
1 Zr 4f 14 Co 4f 4.64 .
1 Zr 4f 15 Co 6h 2.72 .
1 Zr 4f 16 Co 6h 7.57 .
1 Zr 4f 17 Co 6h 2.86 .
1 Zr 4f 18 Co 6h 6.50 .
1 Zr 4f 19 Co 6h 2.86 .
1 Zr 4f 20 Co 6h 6.50 .
1 Zr 4f 21 Co 4e 2.86 .
1 Zr 4f 22 Co 4e 4.61 .
1 Zr 4f 23 Co 4e 2.72 .
1 Zr 4f 24 Co 4e 8.07 .
2 Zr 4f 3 Zr 4f 3.33 .
2 Zr 4f 4 Zr 4f 5.41 .
2 Zr 4f 5 Co 6g 2.82 .
2 Zr 4f 6 Co 6g 4.64 .
2 Zr 4f 7 Co 6g 2.86 .
2 Zr 4f 8 Co 6g 4.61 .
2 Zr 4f 9 Co 6g 5.89 .
2 Zr 4f 10 Co 6g 2.82 .
2 Zr 4f 11 Co 4f 5.89 .
2 Zr 4f 12 Co 4f 2.82 .
2 Zr 4f 13 Co 4f 5.89 .
2 Zr 4f 14 Co 4f 4.24 .
2 Zr 4f 15 Co 6h 7.57 .
2 Zr 4f 16 Co 6h 2.72 .
2 Zr 4f 17 Co 6h 6.50 .
2 Zr 4f 18 Co 6h 2.86 .
2 Zr 4f 19 Co 6h 6.50 .
2 Zr 4f 20 Co 6h 2.86 .
2 Zr 4f 21 Co 4e 6.50 .
2 Zr 4f 22 Co 4e 5.05 .
2 Zr 4f 23 Co 4e 8.07 .
2 Zr 4f 24 Co 4e 2.72 .
3 Zr 4f 4 Zr 4f 8.46 .
3 Zr 4f 5 Co 6g 5.89 .
3 Zr 4f 6 Co 6g 2.72 .
3 Zr 4f 7 Co 6g 2.86 .
3 Zr 4f 8 Co 6g 2.72 .
3 Zr 4f 9 Co 6g 2.82 .
3 Zr 4f 10 Co 6g 5.89 .
3 Zr 4f 11 Co 4f 2.82 .
3 Zr 4f 12 Co 4f 5.89 .
3 Zr 4f 13 Co 4f 2.82 .
3 Zr 4f 14 Co 4f 7.57 .
3 Zr 4f 15 Co 6h 4.24 .
3 Zr 4f 16 Co 6h 4.64 .
3 Zr 4f 17 Co 6h 6.50 .
3 Zr 4f 18 Co 6h 2.86 .
3 Zr 4f 19 Co 6h 6.50 .
3 Zr 4f 20 Co 6h 2.86 .
3 Zr 4f 21 Co 4e 6.50 .
3 Zr 4f 22 Co 4e 8.07 .
3 Zr 4f 23 Co 4e 5.05 .
3 Zr 4f 24 Co 4e 4.61 .
4 Zr 4f 5 Co 6g 2.82 .
4 Zr 4f 6 Co 6g 7.57 .
4 Zr 4f 7 Co 6g 6.50 .
4 Zr 4f 8 Co 6g 8.07 .
4 Zr 4f 9 Co 6g 5.89 .
4 Zr 4f 10 Co 6g 2.82 .
4 Zr 4f 11 Co 4f 5.89 .
4 Zr 4f 12 Co 4f 2.82 .
4 Zr 4f 13 Co 4f 5.89 .
4 Zr 4f 14 Co 4f 2.72 .
4 Zr 4f 15 Co 6h 4.64 .
4 Zr 4f 16 Co 6h 4.24 .
4 Zr 4f 17 Co 6h 2.86 .
4 Zr 4f 18 Co 6h 6.50 .
4 Zr 4f 19 Co 6h 2.86 .
4 Zr 4f 20 Co 6h 6.50 .
4 Zr 4f 21 Co 4e 2.86 .
4 Zr 4f 22 Co 4e 2.72 .
4 Zr 4f 23 Co 4e 4.61 .
4 Zr 4f 24 Co 4e 5.05 .
5 Co 6g 6 Co 6g 6.33 .
5 Co 6g 7 Co 6g 4.50 .
5 Co 6g 8 Co 6g 6.28 .
5 Co 6g 9 Co 6g 8.17 .
5 Co 6g 10 Co 6g 2.63 .
5 Co 6g 11 Co 4f 8.19 .
5 Co 6g 12 Co 4f 2.63 .
5 Co 6g 13 Co 4f 8.17 .
5 Co 6g 14 Co 4f 2.45 .
5 Co 6g 15 Co 6h 6.33 .
5 Co 6g 16 Co 6h 2.45 .
5 Co 6g 17 Co 6h 4.52 .
5 Co 6g 18 Co 6h 4.52 .
5 Co 6g 19 Co 6h 4.50 .
5 Co 6g 20 Co 6h 4.08 .
5 Co 6g 21 Co 4e 4.08 .
5 Co 6g 22 Co 4e 2.46 .
5 Co 6g 23 Co 4e 6.28 .
5 Co 6g 24 Co 4e 2.46 .
6 Co 6g 7 Co 6g 2.51 .
6 Co 6g 8 Co 6g 2.69 .
6 Co 6g 9 Co 6g 2.45 .
6 Co 6g 10 Co 6g 6.33 .
6 Co 6g 11 Co 4f 2.45 .
6 Co 6g 12 Co 4f 6.33 .
6 Co 6g 13 Co 4f 2.45 .
6 Co 6g 14 Co 4f 8.46 .
6 Co 6g 15 Co 6h 4.64 .
6 Co 6g 16 Co 6h 4.25 .
6 Co 6g 17 Co 6h 6.34 .
6 Co 6g 18 Co 6h 2.51 .
6 Co 6g 19 Co 6h 6.34 .
6 Co 6g 20 Co 6h 2.51 .
6 Co 6g 21 Co 4e 6.34 .
6 Co 6g 22 Co 4e 8.42 .
6 Co 6g 23 Co 4e 4.67 .
6 Co 6g 24 Co 4e 4.99 .
7 Co 6g 8 Co 6g 2.48 .
7 Co 6g 9 Co 6g 4.08 .
7 Co 6g 10 Co 6g 4.08 .
7 Co 6g 11 Co 4f 4.50 .
7 Co 6g 12 Co 4f 4.52 .
7 Co 6g 13 Co 4f 4.52 .
7 Co 6g 14 Co 4f 6.34 .
7 Co 6g 15 Co 6h 6.34 .
7 Co 6g 16 Co 6h 2.51 .
7 Co 6g 17 Co 6h 8.14 .
7 Co 6g 18 Co 6h 2.32 .
7 Co 6g 19 Co 6h 8.46 .
7 Co 6g 20 Co 6h 2.32 .
7 Co 6g 21 Co 4e 8.14 .
7 Co 6g 22 Co 4e 6.10 .
7 Co 6g 23 Co 4e 6.10 .
7 Co 6g 24 Co 4e 2.48 .
8 Co 6g 9 Co 6g 2.46 .
8 Co 6g 10 Co 6g 6.28 .
8 Co 6g 11 Co 4f 2.46 .
8 Co 6g 12 Co 4f 6.28 .
8 Co 6g 13 Co 4f 2.46 .
8 Co 6g 14 Co 4f 8.42 .
8 Co 6g 15 Co 6h 4.67 .
8 Co 6g 16 Co 6h 4.99 .
8 Co 6g 17 Co 6h 6.10 .
8 Co 6g 18 Co 6h 2.48 .
8 Co 6g 19 Co 6h 6.10 .
8 Co 6g 20 Co 6h 2.48 .
8 Co 6g 21 Co 4e 6.10 .
8 Co 6g 22 Co 4e 8.03 .
8 Co 6g 23 Co 4e 3.87 .
8 Co 6g 24 Co 4e 4.16 .
9 Co 6g 10 Co 6g 8.17 .
9 Co 6g 11 Co 4f 2.63 .
9 Co 6g 12 Co 4f 8.19 .
9 Co 6g 13 Co 4f 2.63 .
9 Co 6g 14 Co 4f 6.33 .
9 Co 6g 15 Co 6h 2.45 .
9 Co 6g 16 Co 6h 6.33 .
9 Co 6g 17 Co 6h 4.50 .
9 Co 6g 18 Co 6h 4.52 .
9 Co 6g 19 Co 6h 4.52 .
9 Co 6g 20 Co 6h 4.50 .
9 Co 6g 21 Co 4e 4.08 .
9 Co 6g 22 Co 4e 6.28 .
9 Co 6g 23 Co 4e 2.46 .
9 Co 6g 24 Co 4e 6.28 .
10 Co 6g 11 Co 4f 8.17 .
10 Co 6g 12 Co 4f 2.63 .
10 Co 6g 13 Co 4f 8.19 .
10 Co 6g 14 Co 4f 2.45 .
10 Co 6g 15 Co 6h 6.33 .
10 Co 6g 16 Co 6h 2.45 .
10 Co 6g 17 Co 6h 4.08 .
10 Co 6g 18 Co 6h 4.50 .
10 Co 6g 19 Co 6h 4.52 .
10 Co 6g 20 Co 6h 4.52 .
10 Co 6g 21 Co 4e 4.50 .
10 Co 6g 22 Co 4e 2.46 .
10 Co 6g 23 Co 4e 6.28 .
10 Co 6g 24 Co 4e 2.46 .
11 Co 4f 12 Co 4f 8.17 .
11 Co 4f 13 Co 4f 2.63 .
11 Co 4f 14 Co 4f 6.33 .
11 Co 4f 15 Co 6h 2.45 .
11 Co 4f 16 Co 6h 6.33 .
11 Co 4f 17 Co 6h 4.08 .
11 Co 4f 18 Co 6h 4.08 .
11 Co 4f 19 Co 6h 4.50 .
11 Co 4f 20 Co 6h 4.52 .
11 Co 4f 21 Co 4e 4.52 .
11 Co 4f 22 Co 4e 6.28 .
11 Co 4f 23 Co 4e 2.46 .
11 Co 4f 24 Co 4e 6.28 .
12 Co 4f 13 Co 4f 8.17 .
12 Co 4f 14 Co 4f 2.45 .
12 Co 4f 15 Co 6h 6.33 .
12 Co 4f 16 Co 6h 2.45 .
12 Co 4f 17 Co 6h 4.50 .
12 Co 4f 18 Co 6h 4.08 .
12 Co 4f 19 Co 6h 4.08 .
12 Co 4f 20 Co 6h 4.50 .
12 Co 4f 21 Co 4e 4.52 .
12 Co 4f 22 Co 4e 2.46 .
12 Co 4f 23 Co 4e 6.28 .
12 Co 4f 24 Co 4e 2.46 .
13 Co 4f 14 Co 4f 6.33 .
13 Co 4f 15 Co 6h 2.45 .
13 Co 4f 16 Co 6h 6.33 .
13 Co 4f 17 Co 6h 4.52 .
13 Co 4f 18 Co 6h 4.50 .
13 Co 4f 19 Co 6h 4.08 .
13 Co 4f 20 Co 6h 4.08 .
13 Co 4f 21 Co 4e 4.50 .
13 Co 4f 22 Co 4e 6.28 .
13 Co 4f 23 Co 4e 2.46 .
13 Co 4f 24 Co 4e 6.28 .
14 Co 4f 15 Co 6h 4.25 .
14 Co 4f 16 Co 6h 4.64 .
14 Co 4f 17 Co 6h 2.51 .
14 Co 4f 18 Co 6h 6.34 .
14 Co 4f 19 Co 6h 2.51 .
14 Co 4f 20 Co 6h 6.34 .
14 Co 4f 21 Co 4e 2.51 .
14 Co 4f 22 Co 4e 2.69 .
14 Co 4f 23 Co 4e 4.99 .
14 Co 4f 24 Co 4e 4.67 .
15 Co 6h 16 Co 6h 8.46 .
15 Co 6h 17 Co 6h 2.51 .
15 Co 6h 18 Co 6h 6.34 .
15 Co 6h 19 Co 6h 2.51 .
15 Co 6h 20 Co 6h 6.34 .
15 Co 6h 21 Co 4e 2.51 .
15 Co 6h 22 Co 4e 4.99 .
15 Co 6h 23 Co 4e 2.69 .
15 Co 6h 24 Co 4e 8.42 .
16 Co 6h 17 Co 6h 6.34 .
16 Co 6h 18 Co 6h 2.51 .
16 Co 6h 19 Co 6h 6.34 .
16 Co 6h 20 Co 6h 2.51 .
16 Co 6h 21 Co 4e 6.34 .
16 Co 6h 22 Co 4e 4.67 .
16 Co 6h 23 Co 4e 8.42 .
16 Co 6h 24 Co 4e 2.69 .
17 Co 6h 18 Co 6h 8.14 .
17 Co 6h 19 Co 6h 2.32 .
17 Co 6h 20 Co 6h 8.46 .
17 Co 6h 21 Co 4e 2.32 .
17 Co 6h 22 Co 4e 2.48 .
17 Co 6h 23 Co 4e 2.48 .
17 Co 6h 24 Co 4e 6.10 .
18 Co 6h 19 Co 6h 8.14 .
18 Co 6h 20 Co 6h 2.32 .
18 Co 6h 21 Co 4e 8.46 .
18 Co 6h 22 Co 4e 6.10 .
18 Co 6h 23 Co 4e 6.10 .
18 Co 6h 24 Co 4e 2.48 .
19 Co 6h 20 Co 6h 8.14 .
19 Co 6h 21 Co 4e 2.32 .
19 Co 6h 22 Co 4e 2.48 .
19 Co 6h 23 Co 4e 2.48 .
19 Co 6h 24 Co 4e 6.10 .
20 Co 6h 21 Co 4e 8.14 .
20 Co 6h 22 Co 4e 6.10 .
20 Co 6h 23 Co 4e 6.10 .
20 Co 6h 24 Co 4e 2.48 .
21 Co 4e 22 Co 4e 2.48 .
21 Co 4e 23 Co 4e 2.48 .
21 Co 4e 24 Co 4e 6.10 .
22 Co 4e 23 Co 4e 4.16 .
22 Co 4e 24 Co 4e 3.87 .
23 Co 4e 24 Co 4e 8.03 .
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) = (8, 8, 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

Phys. Rev. Materials 2, 084410, (2018). DOI: 10.1103/PhysRevMaterials.2.084410
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