Material:

ZrCo8

ID:

MMD-517

Explore database:

Compounds with the same formula: ZrCo8 (7 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

ZrCo8

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

10

Structure search

AGA search

Lattice parameters:

a (Å)

8.4309

b (Å)

5.9800

c (Å)

4.5760

α (deg.)

105.835

β (deg.)

75.900

γ (deg.)

89.798

Volume (Å3)

214.658

Density (g/cm3)

8.706

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-53.2 meV/atom

Formation energy above hull

73.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrCo8

7 entries found

Compounds with the same elements: Zr-Co

42 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

22.34 μB/cell

Averaged magnetic moment

1.24 μB/atom

Magnetic polarization, Js = μ0Ms

1.21 T (= 962.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 2i 0.126650 0.990080 0.555440 1.50 . .
2 Co 2i 0.873350 0.009920 0.444560 1.50 . .
3 Co 2i 0.296650 0.273950 0.762320 1.60 . .
4 Co 2i 0.703350 0.726050 0.237680 1.60 . .
5 Co 2i 0.417750 0.860720 0.406040 1.48 . .
6 Co 2i 0.582250 0.139280 0.593960 1.48 . .
7 Co 2i 0.930180 0.797890 0.847990 1.50 . .
8 Co 2i 0.069820 0.202110 0.152010 1.50 . .
9 Co 2i 0.021540 0.386650 0.729010 1.64 . .
10 Co 2i 0.978460 0.613350 0.270990 1.64 . .
11 Co 2i 0.769500 0.474180 0.626280 1.42 . .
12 Co 2i 0.230500 0.525820 0.373720 1.42 . .
13 Co 2i 0.603970 0.835050 0.826600 1.61 . .
14 Co 2i 0.396030 0.164950 0.173400 1.61 . .
15 Co 1g 0.500000 0.500000 0.000000 1.40 . .
16 Co 1h 0.500000 0.500000 0.500000 1.38 . .
17 Zr 2i 0.755280 0.224030 0.059790 -0.28 . .
18 Zr 2i 0.244720 0.775970 0.940210 -0.28 . .
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 Co 2i 2 Co 2i 2.32 .
1 Co 2i 3 Co 2i 2.37 .
1 Co 2i 4 Co 2i 4.32 .
1 Co 2i 5 Co 2i 2.44 .
1 Co 2i 6 Co 2i 3.98 .
1 Co 2i 7 Co 2i 2.37 .
1 Co 2i 8 Co 2i 2.60 .
1 Co 2i 9 Co 2i 2.38 .
1 Co 2i 10 Co 2i 2.75 .
1 Co 2i 11 Co 2i 4.06 .
1 Co 2i 12 Co 2i 2.74 .
1 Co 2i 13 Co 2i 4.45 .
1 Co 2i 14 Co 2i 2.90 .
1 Co 2i 15 Co 1g 4.11 .
1 Co 2i 16 Co 1h 4.21 .
1 Co 2i 17 Zr 2i 3.43 .
1 Co 2i 18 Zr 2i 2.69 .
2 Co 2i 3 Co 2i 4.32 .
2 Co 2i 4 Co 2i 2.37 .
2 Co 2i 5 Co 2i 3.98 .
2 Co 2i 6 Co 2i 2.44 .
2 Co 2i 7 Co 2i 2.60 .
2 Co 2i 8 Co 2i 2.37 .
2 Co 2i 9 Co 2i 2.75 .
2 Co 2i 10 Co 2i 2.38 .
2 Co 2i 11 Co 2i 2.74 .
2 Co 2i 12 Co 2i 4.06 .
2 Co 2i 13 Co 2i 2.90 .
2 Co 2i 14 Co 2i 4.45 .
2 Co 2i 15 Co 1g 4.11 .
2 Co 2i 16 Co 1h 4.21 .
2 Co 2i 17 Zr 2i 2.69 .
2 Co 2i 18 Zr 2i 3.43 .
3 Co 2i 4 Co 2i 4.46 .
3 Co 2i 5 Co 2i 2.60 .
3 Co 2i 6 Co 2i 2.40 .
3 Co 2i 7 Co 2i 4.23 .
3 Co 2i 8 Co 2i 2.40 .
3 Co 2i 9 Co 2i 2.46 .
3 Co 2i 10 Co 2i 3.33 .
3 Co 2i 11 Co 2i 4.12 .
3 Co 2i 12 Co 2i 2.71 .
3 Co 2i 13 Co 2i 3.80 .
3 Co 2i 14 Co 2i 2.47 .
3 Co 2i 15 Co 1g 2.46 .
3 Co 2i 16 Co 1h 2.47 .
3 Co 2i 17 Zr 2i 4.33 .
3 Co 2i 18 Zr 2i 2.89 .
4 Co 2i 5 Co 2i 2.40 .
4 Co 2i 6 Co 2i 2.60 .
4 Co 2i 7 Co 2i 2.40 .
4 Co 2i 8 Co 2i 4.23 .
4 Co 2i 9 Co 2i 3.33 .
4 Co 2i 10 Co 2i 2.46 .
4 Co 2i 11 Co 2i 2.71 .
4 Co 2i 12 Co 2i 4.12 .
4 Co 2i 13 Co 2i 2.47 .
4 Co 2i 14 Co 2i 3.80 .
4 Co 2i 15 Co 1g 2.46 .
4 Co 2i 16 Co 1h 2.47 .
4 Co 2i 17 Zr 2i 2.89 .
4 Co 2i 18 Zr 2i 4.33 .
5 Co 2i 6 Co 2i 2.29 .
5 Co 2i 7 Co 2i 4.18 .
5 Co 2i 8 Co 2i 3.96 .
5 Co 2i 9 Co 2i 4.27 .
5 Co 2i 10 Co 2i 4.12 .
5 Co 2i 11 Co 2i 4.14 .
5 Co 2i 12 Co 2i 2.55 .
5 Co 2i 13 Co 2i 2.70 .
5 Co 2i 14 Co 2i 2.37 .
5 Co 2i 15 Co 1g 2.40 .
5 Co 2i 16 Co 1h 2.44 .
5 Co 2i 17 Zr 2i 3.88 .
5 Co 2i 18 Zr 2i 2.70 .
6 Co 2i 7 Co 2i 3.96 .
6 Co 2i 8 Co 2i 4.18 .
6 Co 2i 9 Co 2i 4.12 .
6 Co 2i 10 Co 2i 4.27 .
6 Co 2i 11 Co 2i 2.55 .
6 Co 2i 12 Co 2i 4.14 .
6 Co 2i 13 Co 2i 2.37 .
6 Co 2i 14 Co 2i 2.70 .
6 Co 2i 15 Co 1g 2.40 .
6 Co 2i 16 Co 1h 2.44 .
6 Co 2i 17 Zr 2i 2.70 .
6 Co 2i 18 Zr 2i 3.88 .
7 Co 2i 8 Co 2i 2.85 .
7 Co 2i 9 Co 2i 2.45 .
7 Co 2i 10 Co 2i 2.50 .
7 Co 2i 11 Co 2i 2.50 .
7 Co 2i 12 Co 2i 3.02 .
7 Co 2i 13 Co 2i 2.79 .
7 Co 2i 14 Co 2i 4.71 .
7 Co 2i 15 Co 1g 4.04 .
7 Co 2i 16 Co 1h 4.49 .
7 Co 2i 17 Zr 2i 2.75 .
7 Co 2i 18 Zr 2i 2.79 .
8 Co 2i 9 Co 2i 2.50 .
8 Co 2i 10 Co 2i 2.45 .
8 Co 2i 11 Co 2i 3.02 .
8 Co 2i 12 Co 2i 2.50 .
8 Co 2i 13 Co 2i 4.71 .
8 Co 2i 14 Co 2i 2.79 .
8 Co 2i 15 Co 1g 4.04 .
8 Co 2i 16 Co 1h 4.49 .
8 Co 2i 17 Zr 2i 2.79 .
8 Co 2i 18 Zr 2i 2.75 .
9 Co 2i 10 Co 2i 2.42 .
9 Co 2i 11 Co 2i 2.37 .
9 Co 2i 12 Co 2i 2.41 .
9 Co 2i 13 Co 2i 4.28 .
9 Co 2i 14 Co 2i 3.52 .
9 Co 2i 15 Co 1g 4.27 .
9 Co 2i 16 Co 1h 4.02 .
9 Co 2i 17 Zr 2i 2.73 .
9 Co 2i 18 Zr 2i 3.10 .
10 Co 2i 11 Co 2i 2.41 .
10 Co 2i 12 Co 2i 2.37 .
10 Co 2i 13 Co 2i 3.52 .
10 Co 2i 14 Co 2i 4.28 .
10 Co 2i 15 Co 1g 4.27 .
10 Co 2i 16 Co 1h 4.02 .
10 Co 2i 17 Zr 2i 3.10 .
10 Co 2i 18 Zr 2i 2.73 .
11 Co 2i 12 Co 2i 3.81 .
11 Co 2i 13 Co 2i 2.39 .
11 Co 2i 14 Co 2i 4.28 .
11 Co 2i 15 Co 1g 2.46 .
11 Co 2i 16 Co 1h 2.49 .
11 Co 2i 17 Zr 2i 2.65 .
11 Co 2i 18 Zr 2i 4.51 .
12 Co 2i 13 Co 2i 4.28 .
12 Co 2i 14 Co 2i 2.39 .
12 Co 2i 15 Co 1g 2.46 .
12 Co 2i 16 Co 1h 2.49 .
12 Co 2i 17 Zr 2i 4.51 .
12 Co 2i 18 Zr 2i 2.65 .
13 Co 2i 14 Co 2i 2.53 .
13 Co 2i 15 Co 1g 2.44 .
13 Co 2i 16 Co 1h 2.46 .
13 Co 2i 17 Zr 2i 2.74 .
13 Co 2i 18 Zr 2i 2.98 .
14 Co 2i 15 Co 1g 2.44 .
14 Co 2i 16 Co 1h 2.46 .
14 Co 2i 17 Zr 2i 2.98 .
14 Co 2i 18 Zr 2i 2.74 .
15 Co 1g 16 Co 1h 2.29 .
15 Co 1g 17 Zr 2i 2.82 .
15 Co 1g 18 Zr 2i 2.82 .
16 Co 1h 17 Zr 2i 2.73 .
16 Co 1h 18 Zr 2i 2.73 .
17 Zr 2i 18 Zr 2i 4.75 .
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) = (None, None, None) 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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