Material:

ZrCo8

ID:

MMD-499

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)

6.4580

b (Å)

6.1710

c (Å)

6.2130

α (deg.)

83.511

β (deg.)

90.161

γ (deg.)

118.197

Volume (Å3)

216.459

Density (g/cm3)

8.633

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-60.1 meV/atom

Formation energy above hull

67.0 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

22.44 μB/cell

Averaged magnetic moment

1.25 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 Zr 2i 0.219990 0.739460 0.887810 -0.27 . .
2 Zr 2i 0.780010 0.260540 0.112190 -0.27 . .
3 Co 2i 0.119870 0.198100 0.893610 1.58 . .
4 Co 2i 0.880130 0.801900 0.106390 1.58 . .
5 Co 2i 0.910100 0.306590 0.605530 1.75 . .
6 Co 2i 0.089900 0.693410 0.394470 1.75 . .
7 Co 2i 0.812340 0.908850 0.443390 1.66 . .
8 Co 2i 0.187660 0.091150 0.556610 1.66 . .
9 Co 2i 0.685610 0.922580 0.824420 1.36 . .
10 Co 2i 0.314390 0.077420 0.175580 1.36 . .
11 Co 2i 0.485660 0.772060 0.221550 1.40 . .
12 Co 2i 0.514340 0.227940 0.778450 1.40 . .
13 Co 1g 0.500000 0.000000 0.500000 1.49 . .
14 Co 2i 0.178590 0.361960 0.271670 1.43 . .
15 Co 2i 0.821410 0.638040 0.728330 1.43 . .
16 Co 2i 0.612340 0.447160 0.390190 1.56 . .
17 Co 2i 0.387660 0.552840 0.609810 1.56 . .
18 Co 1f 0.500000 0.500000 0.000000 1.52 . .
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 2i 2 Zr 2i 3.15 .
1 Zr 2i 3 Co 2i 3.08 .
1 Zr 2i 4 Co 2i 2.78 .
1 Zr 2i 5 Co 2i 3.19 .
1 Zr 2i 6 Co 2i 3.18 .
1 Zr 2i 7 Co 2i 4.19 .
1 Zr 2i 8 Co 2i 2.90 .
1 Zr 2i 9 Co 2i 2.68 .
1 Zr 2i 10 Co 2i 2.75 .
1 Zr 2i 11 Co 2i 2.65 .
1 Zr 2i 12 Co 2i 2.70 .
1 Zr 2i 13 Co 1g 2.84 .
1 Zr 2i 14 Co 2i 3.06 .
1 Zr 2i 15 Co 2i 2.57 .
1 Zr 2i 16 Co 2i 4.53 .
1 Zr 2i 17 Co 2i 2.67 .
1 Zr 2i 18 Co 1f 2.87 .
2 Zr 2i 3 Co 2i 2.78 .
2 Zr 2i 4 Co 2i 3.08 .
2 Zr 2i 5 Co 2i 3.18 .
2 Zr 2i 6 Co 2i 3.19 .
2 Zr 2i 7 Co 2i 2.90 .
2 Zr 2i 8 Co 2i 4.19 .
2 Zr 2i 9 Co 2i 2.75 .
2 Zr 2i 10 Co 2i 2.68 .
2 Zr 2i 11 Co 2i 2.70 .
2 Zr 2i 12 Co 2i 2.65 .
2 Zr 2i 13 Co 1g 2.84 .
2 Zr 2i 14 Co 2i 2.57 .
2 Zr 2i 15 Co 2i 3.06 .
2 Zr 2i 16 Co 2i 2.67 .
2 Zr 2i 17 Co 2i 4.53 .
2 Zr 2i 18 Co 1f 2.87 .
3 Co 2i 4 Co 2i 2.41 .
3 Co 2i 5 Co 2i 2.46 .
3 Co 2i 6 Co 2i 4.08 .
3 Co 2i 7 Co 2i 3.56 .
3 Co 2i 8 Co 2i 2.37 .
3 Co 2i 9 Co 2i 2.57 .
3 Co 2i 10 Co 2i 2.40 .
3 Co 2i 11 Co 2i 4.00 .
3 Co 2i 12 Co 2i 2.56 .
3 Co 2i 13 Co 1g 4.13 .
3 Co 2i 14 Co 2i 2.62 .
3 Co 2i 15 Co 2i 3.35 .
3 Co 2i 16 Co 2i 4.08 .
3 Co 2i 17 Co 2i 2.54 .
3 Co 2i 18 Co 1f 2.43 .
4 Co 2i 5 Co 2i 4.08 .
4 Co 2i 6 Co 2i 2.46 .
4 Co 2i 7 Co 2i 2.37 .
4 Co 2i 8 Co 2i 3.56 .
4 Co 2i 9 Co 2i 2.40 .
4 Co 2i 10 Co 2i 2.57 .
4 Co 2i 11 Co 2i 2.56 .
4 Co 2i 12 Co 2i 4.00 .
4 Co 2i 13 Co 1g 4.13 .
4 Co 2i 14 Co 2i 3.35 .
4 Co 2i 15 Co 2i 2.62 .
4 Co 2i 16 Co 2i 2.54 .
4 Co 2i 17 Co 2i 4.08 .
4 Co 2i 18 Co 1f 2.43 .
5 Co 2i 6 Co 2i 2.33 .
5 Co 2i 7 Co 2i 2.56 .
5 Co 2i 8 Co 2i 2.72 .
5 Co 2i 9 Co 2i 2.37 .
5 Co 2i 10 Co 2i 4.43 .
5 Co 2i 11 Co 2i 4.02 .
5 Co 2i 12 Co 2i 2.58 .
5 Co 2i 13 Co 1g 2.56 .
5 Co 2i 14 Co 2i 2.59 .
5 Co 2i 15 Co 2i 2.56 .
5 Co 2i 16 Co 2i 2.75 .
5 Co 2i 17 Co 2i 2.72 .
5 Co 2i 18 Co 1f 4.26 .
6 Co 2i 7 Co 2i 2.72 .
6 Co 2i 8 Co 2i 2.56 .
6 Co 2i 9 Co 2i 4.43 .
6 Co 2i 10 Co 2i 2.37 .
6 Co 2i 11 Co 2i 2.58 .
6 Co 2i 12 Co 2i 4.02 .
6 Co 2i 13 Co 1g 2.56 .
6 Co 2i 14 Co 2i 2.56 .
6 Co 2i 15 Co 2i 2.59 .
6 Co 2i 16 Co 2i 2.72 .
6 Co 2i 17 Co 2i 2.75 .
6 Co 2i 18 Co 1f 4.26 .
7 Co 2i 8 Co 2i 2.29 .
7 Co 2i 9 Co 2i 2.53 .
7 Co 2i 10 Co 2i 3.29 .
7 Co 2i 11 Co 2i 2.37 .
7 Co 2i 12 Co 2i 4.01 .
7 Co 2i 13 Co 1g 2.37 .
7 Co 2i 14 Co 2i 2.76 .
7 Co 2i 15 Co 2i 2.31 .
7 Co 2i 16 Co 2i 2.57 .
7 Co 2i 17 Co 2i 2.69 .
7 Co 2i 18 Co 1f 3.84 .
8 Co 2i 9 Co 2i 3.29 .
8 Co 2i 10 Co 2i 2.53 .
8 Co 2i 11 Co 2i 4.01 .
8 Co 2i 12 Co 2i 2.37 .
8 Co 2i 13 Co 1g 2.37 .
8 Co 2i 14 Co 2i 2.31 .
8 Co 2i 15 Co 2i 2.76 .
8 Co 2i 16 Co 2i 2.69 .
8 Co 2i 17 Co 2i 2.57 .
8 Co 2i 18 Co 1f 3.84 .
9 Co 2i 10 Co 2i 3.75 .
9 Co 2i 11 Co 2i 2.64 .
9 Co 2i 12 Co 2i 2.59 .
9 Co 2i 13 Co 1g 2.46 .
9 Co 2i 14 Co 2i 4.19 .
9 Co 2i 15 Co 2i 2.43 .
9 Co 2i 16 Co 2i 4.07 .
9 Co 2i 17 Co 2i 2.69 .
9 Co 2i 18 Co 1f 2.42 .
10 Co 2i 11 Co 2i 2.59 .
10 Co 2i 12 Co 2i 2.64 .
10 Co 2i 13 Co 1g 2.46 .
10 Co 2i 14 Co 2i 2.43 .
10 Co 2i 15 Co 2i 4.19 .
10 Co 2i 16 Co 2i 2.69 .
10 Co 2i 17 Co 2i 4.07 .
10 Co 2i 18 Co 1f 2.42 .
11 Co 2i 12 Co 2i 3.65 .
11 Co 2i 13 Co 1g 2.33 .
11 Co 2i 14 Co 2i 2.35 .
11 Co 2i 15 Co 2i 4.05 .
11 Co 2i 16 Co 2i 2.62 .
11 Co 2i 17 Co 2i 2.55 .
11 Co 2i 18 Co 1f 2.32 .
12 Co 2i 13 Co 1g 2.33 .
12 Co 2i 14 Co 2i 4.05 .
12 Co 2i 15 Co 2i 2.35 .
12 Co 2i 16 Co 2i 2.55 .
12 Co 2i 17 Co 2i 2.62 .
12 Co 2i 18 Co 1f 2.32 .
13 Co 1g 14 Co 2i 3.87 .
13 Co 1g 15 Co 2i 3.87 .
13 Co 1g 16 Co 2i 2.51 .
13 Co 1g 17 Co 2i 2.51 .
13 Co 1g 18 Co 1f 4.12 .
14 Co 2i 15 Co 2i 4.56 .
14 Co 2i 16 Co 2i 2.71 .
14 Co 2i 17 Co 2i 2.58 .
14 Co 2i 18 Co 1f 2.43 .
15 Co 2i 16 Co 2i 2.58 .
15 Co 2i 17 Co 2i 2.71 .
15 Co 2i 18 Co 1f 2.43 .
16 Co 2i 17 Co 2i 2.34 .
16 Co 2i 18 Co 1f 2.56 .
17 Co 2i 18 Co 1f 2.56 .
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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