Material:

ZrCo5

ID:

MMD-169

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

190

Hermann-Mauguin

P-62c

Hall

P -6c -2c

Point group

-6m2

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)

4.6540

b (Å)

4.6540

c (Å)

16.0140

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

300.388

Density (g/cm3)

8.533

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-128.2 meV/atom

Formation energy above hull

62.5 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

24.19 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

1.24 MJ/m3 (= 2.32 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.33

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 4f 0.333333 0.666667 0.853170 -0.28 . .
2 Zr 4f 0.333333 0.666667 0.646830 -0.28 . .
3 Zr 4f 0.666667 0.333333 0.146830 -0.28 . .
4 Zr 4f 0.666667 0.333333 0.353170 -0.28 . .
5 Co 6g 0.671050 0.000000 0.000000 1.50 . .
6 Co 6g 0.000000 0.671050 0.000000 1.50 . .
7 Co 6g 0.328950 0.328950 0.000000 1.50 . .
8 Co 6g 0.671050 0.000000 0.500000 1.50 . .
9 Co 6g 0.000000 0.671050 0.500000 1.50 . .
10 Co 6g 0.328950 0.328950 0.500000 1.50 . .
11 Co 4f 0.333333 0.666667 0.117460 1.36 . .
12 Co 4f 0.333333 0.666667 0.382540 1.36 . .
13 Co 4f 0.666667 0.333333 0.882540 1.36 . .
14 Co 4f 0.666667 0.333333 0.617460 1.36 . .
15 Co 4e 0.000000 0.000000 0.380480 1.36 . .
16 Co 4e 0.000000 0.000000 0.119520 1.36 . .
17 Co 4e 0.000000 0.000000 0.619520 1.36 . .
18 Co 4e 0.000000 0.000000 0.880480 1.36 . .
19 Co 6h 0.665940 0.837900 0.250000 1.22 . .
20 Co 6h 0.162100 0.828040 0.250000 1.22 . .
21 Co 6h 0.171960 0.334060 0.250000 1.22 . .
22 Co 6h 0.837900 0.665940 0.750000 1.22 . .
23 Co 6h 0.828040 0.162100 0.750000 1.22 . .
24 Co 6h 0.334060 0.171960 0.750000 1.22 . .
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 3.30 .
1 Zr 4f 3 Zr 4f 5.42 .
1 Zr 4f 4 Zr 4f 8.45 .
1 Zr 4f 5 Co 6g 2.82 .
1 Zr 4f 6 Co 6g 2.82 .
1 Zr 4f 7 Co 6g 2.82 .
1 Zr 4f 8 Co 6g 5.87 .
1 Zr 4f 9 Co 6g 5.87 .
1 Zr 4f 10 Co 6g 5.87 .
1 Zr 4f 11 Co 4f 4.23 .
1 Zr 4f 12 Co 4f 7.54 .
1 Zr 4f 13 Co 4f 2.73 .
1 Zr 4f 14 Co 4f 4.63 .
1 Zr 4f 15 Co 4e 8.03 .
1 Zr 4f 16 Co 4e 5.04 .
1 Zr 4f 17 Co 4e 4.61 .
1 Zr 4f 18 Co 4e 2.72 .
1 Zr 4f 19 Co 6h 6.49 .
1 Zr 4f 20 Co 6h 6.49 .
1 Zr 4f 21 Co 6h 6.49 .
1 Zr 4f 22 Co 6h 2.84 .
1 Zr 4f 23 Co 6h 2.84 .
1 Zr 4f 24 Co 6h 2.84 .
2 Zr 4f 3 Zr 4f 8.45 .
2 Zr 4f 4 Zr 4f 5.42 .
2 Zr 4f 5 Co 6g 5.87 .
2 Zr 4f 6 Co 6g 5.87 .
2 Zr 4f 7 Co 6g 5.87 .
2 Zr 4f 8 Co 6g 2.82 .
2 Zr 4f 9 Co 6g 2.82 .
2 Zr 4f 10 Co 6g 2.82 .
2 Zr 4f 11 Co 4f 7.54 .
2 Zr 4f 12 Co 4f 4.23 .
2 Zr 4f 13 Co 4f 4.63 .
2 Zr 4f 14 Co 4f 2.73 .
2 Zr 4f 15 Co 4e 5.04 .
2 Zr 4f 16 Co 4e 8.03 .
2 Zr 4f 17 Co 4e 2.72 .
2 Zr 4f 18 Co 4e 4.61 .
2 Zr 4f 19 Co 6h 6.49 .
2 Zr 4f 20 Co 6h 6.49 .
2 Zr 4f 21 Co 6h 6.49 .
2 Zr 4f 22 Co 6h 2.84 .
2 Zr 4f 23 Co 6h 2.84 .
2 Zr 4f 24 Co 6h 2.84 .
3 Zr 4f 4 Zr 4f 3.30 .
3 Zr 4f 5 Co 6g 2.82 .
3 Zr 4f 6 Co 6g 2.82 .
3 Zr 4f 7 Co 6g 2.82 .
3 Zr 4f 8 Co 6g 5.87 .
3 Zr 4f 9 Co 6g 5.87 .
3 Zr 4f 10 Co 6g 5.87 .
3 Zr 4f 11 Co 4f 2.73 .
3 Zr 4f 12 Co 4f 4.63 .
3 Zr 4f 13 Co 4f 4.23 .
3 Zr 4f 14 Co 4f 7.54 .
3 Zr 4f 15 Co 4e 4.61 .
3 Zr 4f 16 Co 4e 2.72 .
3 Zr 4f 17 Co 4e 8.03 .
3 Zr 4f 18 Co 4e 5.04 .
3 Zr 4f 19 Co 6h 2.84 .
3 Zr 4f 20 Co 6h 2.84 .
3 Zr 4f 21 Co 6h 2.84 .
3 Zr 4f 22 Co 6h 6.49 .
3 Zr 4f 23 Co 6h 6.49 .
3 Zr 4f 24 Co 6h 6.49 .
4 Zr 4f 5 Co 6g 5.87 .
4 Zr 4f 6 Co 6g 5.87 .
4 Zr 4f 7 Co 6g 5.87 .
4 Zr 4f 8 Co 6g 2.82 .
4 Zr 4f 9 Co 6g 2.82 .
4 Zr 4f 10 Co 6g 2.82 .
4 Zr 4f 11 Co 4f 4.63 .
4 Zr 4f 12 Co 4f 2.73 .
4 Zr 4f 13 Co 4f 7.54 .
4 Zr 4f 14 Co 4f 4.23 .
4 Zr 4f 15 Co 4e 2.72 .
4 Zr 4f 16 Co 4e 4.61 .
4 Zr 4f 17 Co 4e 5.04 .
4 Zr 4f 18 Co 4e 8.03 .
4 Zr 4f 19 Co 6h 2.84 .
4 Zr 4f 20 Co 6h 2.84 .
4 Zr 4f 21 Co 6h 2.84 .
4 Zr 4f 22 Co 6h 6.49 .
4 Zr 4f 23 Co 6h 6.49 .
4 Zr 4f 24 Co 6h 6.49 .
5 Co 6g 6 Co 6g 2.65 .
5 Co 6g 7 Co 6g 2.65 .
5 Co 6g 8 Co 6g 8.01 .
5 Co 6g 9 Co 6g 8.43 .
5 Co 6g 10 Co 6g 8.43 .
5 Co 6g 11 Co 4f 2.44 .
5 Co 6g 12 Co 4f 6.32 .
5 Co 6g 13 Co 4f 2.44 .
5 Co 6g 14 Co 4f 6.32 .
5 Co 6g 15 Co 4e 6.28 .
5 Co 6g 16 Co 4e 2.45 .
5 Co 6g 17 Co 4e 6.28 .
5 Co 6g 18 Co 4e 2.45 .
5 Co 6g 19 Co 6h 4.07 .
5 Co 6g 20 Co 6h 4.51 .
5 Co 6g 21 Co 6h 4.50 .
5 Co 6g 22 Co 6h 4.50 .
5 Co 6g 23 Co 6h 4.07 .
5 Co 6g 24 Co 6h 4.51 .
6 Co 6g 7 Co 6g 2.65 .
6 Co 6g 8 Co 6g 8.43 .
6 Co 6g 9 Co 6g 8.01 .
6 Co 6g 10 Co 6g 8.43 .
6 Co 6g 11 Co 4f 2.44 .
6 Co 6g 12 Co 4f 6.32 .
6 Co 6g 13 Co 4f 2.44 .
6 Co 6g 14 Co 4f 6.32 .
6 Co 6g 15 Co 4e 6.28 .
6 Co 6g 16 Co 4e 2.45 .
6 Co 6g 17 Co 4e 6.28 .
6 Co 6g 18 Co 4e 2.45 .
6 Co 6g 19 Co 6h 4.50 .
6 Co 6g 20 Co 6h 4.07 .
6 Co 6g 21 Co 6h 4.51 .
6 Co 6g 22 Co 6h 4.07 .
6 Co 6g 23 Co 6h 4.51 .
6 Co 6g 24 Co 6h 4.50 .
7 Co 6g 8 Co 6g 8.43 .
7 Co 6g 9 Co 6g 8.43 .
7 Co 6g 10 Co 6g 8.01 .
7 Co 6g 11 Co 4f 2.44 .
7 Co 6g 12 Co 4f 6.32 .
7 Co 6g 13 Co 4f 2.44 .
7 Co 6g 14 Co 4f 6.32 .
7 Co 6g 15 Co 4e 6.28 .
7 Co 6g 16 Co 4e 2.45 .
7 Co 6g 17 Co 4e 6.28 .
7 Co 6g 18 Co 4e 2.45 .
7 Co 6g 19 Co 6h 4.51 .
7 Co 6g 20 Co 6h 4.50 .
7 Co 6g 21 Co 6h 4.07 .
7 Co 6g 22 Co 6h 4.51 .
7 Co 6g 23 Co 6h 4.50 .
7 Co 6g 24 Co 6h 4.07 .
8 Co 6g 9 Co 6g 2.65 .
8 Co 6g 10 Co 6g 2.65 .
8 Co 6g 11 Co 4f 6.32 .
8 Co 6g 12 Co 4f 2.44 .
8 Co 6g 13 Co 4f 6.32 .
8 Co 6g 14 Co 4f 2.44 .
8 Co 6g 15 Co 4e 2.45 .
8 Co 6g 16 Co 4e 6.28 .
8 Co 6g 17 Co 4e 2.45 .
8 Co 6g 18 Co 4e 6.28 .
8 Co 6g 19 Co 6h 4.07 .
8 Co 6g 20 Co 6h 4.51 .
8 Co 6g 21 Co 6h 4.50 .
8 Co 6g 22 Co 6h 4.50 .
8 Co 6g 23 Co 6h 4.07 .
8 Co 6g 24 Co 6h 4.51 .
9 Co 6g 10 Co 6g 2.65 .
9 Co 6g 11 Co 4f 6.32 .
9 Co 6g 12 Co 4f 2.44 .
9 Co 6g 13 Co 4f 6.32 .
9 Co 6g 14 Co 4f 2.44 .
9 Co 6g 15 Co 4e 2.45 .
9 Co 6g 16 Co 4e 6.28 .
9 Co 6g 17 Co 4e 2.45 .
9 Co 6g 18 Co 4e 6.28 .
9 Co 6g 19 Co 6h 4.50 .
9 Co 6g 20 Co 6h 4.07 .
9 Co 6g 21 Co 6h 4.51 .
9 Co 6g 22 Co 6h 4.07 .
9 Co 6g 23 Co 6h 4.51 .
9 Co 6g 24 Co 6h 4.50 .
10 Co 6g 11 Co 4f 6.32 .
10 Co 6g 12 Co 4f 2.44 .
10 Co 6g 13 Co 4f 6.32 .
10 Co 6g 14 Co 4f 2.44 .
10 Co 6g 15 Co 4e 2.45 .
10 Co 6g 16 Co 4e 6.28 .
10 Co 6g 17 Co 4e 2.45 .
10 Co 6g 18 Co 4e 6.28 .
10 Co 6g 19 Co 6h 4.51 .
10 Co 6g 20 Co 6h 4.50 .
10 Co 6g 21 Co 6h 4.07 .
10 Co 6g 22 Co 6h 4.51 .
10 Co 6g 23 Co 6h 4.50 .
10 Co 6g 24 Co 6h 4.07 .
11 Co 4f 12 Co 4f 4.24 .
11 Co 4f 13 Co 4f 4.62 .
11 Co 4f 14 Co 4f 8.45 .
11 Co 4f 15 Co 4e 5.00 .
11 Co 4f 16 Co 4e 2.69 .
11 Co 4f 17 Co 4e 8.41 .
11 Co 4f 18 Co 4e 4.65 .
11 Co 4f 19 Co 6h 2.51 .
11 Co 4f 20 Co 6h 2.51 .
11 Co 4f 21 Co 6h 2.51 .
11 Co 4f 22 Co 6h 6.32 .
11 Co 4f 23 Co 6h 6.32 .
11 Co 4f 24 Co 6h 6.32 .
12 Co 4f 13 Co 4f 8.45 .
12 Co 4f 14 Co 4f 4.62 .
12 Co 4f 15 Co 4e 2.69 .
12 Co 4f 16 Co 4e 5.00 .
12 Co 4f 17 Co 4e 4.65 .
12 Co 4f 18 Co 4e 8.41 .
12 Co 4f 19 Co 6h 2.51 .
12 Co 4f 20 Co 6h 2.51 .
12 Co 4f 21 Co 6h 2.51 .
12 Co 4f 22 Co 6h 6.32 .
12 Co 4f 23 Co 6h 6.32 .
12 Co 4f 24 Co 6h 6.32 .
13 Co 4f 14 Co 4f 4.24 .
13 Co 4f 15 Co 4e 8.41 .
13 Co 4f 16 Co 4e 4.65 .
13 Co 4f 17 Co 4e 5.00 .
13 Co 4f 18 Co 4e 2.69 .
13 Co 4f 19 Co 6h 6.32 .
13 Co 4f 20 Co 6h 6.32 .
13 Co 4f 21 Co 6h 6.32 .
13 Co 4f 22 Co 6h 2.51 .
13 Co 4f 23 Co 6h 2.51 .
13 Co 4f 24 Co 6h 2.51 .
14 Co 4f 15 Co 4e 4.65 .
14 Co 4f 16 Co 4e 8.41 .
14 Co 4f 17 Co 4e 2.69 .
14 Co 4f 18 Co 4e 5.00 .
14 Co 4f 19 Co 6h 6.32 .
14 Co 4f 20 Co 6h 6.32 .
14 Co 4f 21 Co 6h 6.32 .
14 Co 4f 22 Co 6h 2.51 .
14 Co 4f 23 Co 6h 2.51 .
14 Co 4f 24 Co 6h 2.51 .
15 Co 4e 16 Co 4e 4.18 .
15 Co 4e 17 Co 4e 3.83 .
15 Co 4e 18 Co 4e 8.01 .
15 Co 4e 19 Co 6h 2.49 .
15 Co 4e 20 Co 6h 2.49 .
15 Co 4e 21 Co 6h 2.49 .
15 Co 4e 22 Co 6h 6.07 .
15 Co 4e 23 Co 6h 6.07 .
15 Co 4e 24 Co 6h 6.07 .
16 Co 4e 17 Co 4e 8.01 .
16 Co 4e 18 Co 4e 3.83 .
16 Co 4e 19 Co 6h 2.49 .
16 Co 4e 20 Co 6h 2.49 .
16 Co 4e 21 Co 6h 2.49 .
16 Co 4e 22 Co 6h 6.07 .
16 Co 4e 23 Co 6h 6.07 .
16 Co 4e 24 Co 6h 6.07 .
17 Co 4e 18 Co 4e 4.18 .
17 Co 4e 19 Co 6h 6.07 .
17 Co 4e 20 Co 6h 6.07 .
17 Co 4e 21 Co 6h 6.07 .
17 Co 4e 22 Co 6h 2.49 .
17 Co 4e 23 Co 6h 2.49 .
17 Co 4e 24 Co 6h 2.49 .
18 Co 4e 19 Co 6h 6.07 .
18 Co 4e 20 Co 6h 6.07 .
18 Co 4e 21 Co 6h 6.07 .
18 Co 4e 22 Co 6h 2.49 .
18 Co 4e 23 Co 6h 2.49 .
18 Co 4e 24 Co 6h 2.49 .
19 Co 6h 20 Co 6h 2.32 .
19 Co 6h 21 Co 6h 2.32 .
19 Co 6h 22 Co 6h 8.13 .
19 Co 6h 23 Co 6h 8.11 .
19 Co 6h 24 Co 6h 8.44 .
20 Co 6h 21 Co 6h 2.32 .
20 Co 6h 22 Co 6h 8.11 .
20 Co 6h 23 Co 6h 8.44 .
20 Co 6h 24 Co 6h 8.13 .
21 Co 6h 22 Co 6h 8.44 .
21 Co 6h 23 Co 6h 8.13 .
21 Co 6h 24 Co 6h 8.11 .
22 Co 6h 23 Co 6h 2.32 .
22 Co 6h 24 Co 6h 2.32 .
23 Co 6h 24 Co 6h 2.32 .
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) = (10, 10, 4) 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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