Material:

ZrCo8

ID:

MMD-516

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)

8.4530

b (Å)

5.9930

c (Å)

4.5860

α (deg.)

74.075

β (deg.)

76.029

γ (deg.)

90.318

Volume (Å3)

216.154

Density (g/cm3)

8.645

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-53.7 meV/atom

Formation energy above hull

73.4 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

22.46 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 Co 2i 0.928440 0.201860 0.850940 1.51 . .
2 Co 2i 0.071560 0.798140 0.149060 1.51 . .
3 Co 2i 0.297560 0.727320 0.757420 1.60 . .
4 Co 2i 0.702440 0.272680 0.242580 1.60 . .
5 Co 2i 0.022540 0.613200 0.726270 1.65 . .
6 Co 2i 0.977460 0.386800 0.273730 1.65 . .
7 Co 2i 0.768360 0.523120 0.629390 1.43 . .
8 Co 2i 0.231640 0.476880 0.370610 1.43 . .
9 Co 2i 0.583200 0.860630 0.590840 1.49 . .
10 Co 2i 0.416800 0.139370 0.409160 1.49 . .
11 Co 2i 0.602430 0.163240 0.830800 1.62 . .
12 Co 2i 0.397570 0.836760 0.169200 1.62 . .
13 Co 1h 0.500000 0.500000 0.500000 1.39 . .
14 Co 2i 0.874080 0.987790 0.443200 1.51 . .
15 Co 2i 0.125920 0.012210 0.556800 1.51 . .
16 Co 1g 0.500000 0.500000 0.000000 1.41 . .
17 Zr 2i 0.756610 0.773530 0.058830 -0.28 . .
18 Zr 2i 0.243390 0.226470 0.941170 -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 2.86 .
1 Co 2i 3 Co 2i 4.26 .
1 Co 2i 4 Co 2i 2.41 .
1 Co 2i 5 Co 2i 2.45 .
1 Co 2i 6 Co 2i 2.50 .
1 Co 2i 7 Co 2i 2.49 .
1 Co 2i 8 Co 2i 3.06 .
1 Co 2i 9 Co 2i 3.94 .
1 Co 2i 10 Co 2i 4.20 .
1 Co 2i 11 Co 2i 2.79 .
1 Co 2i 12 Co 2i 4.69 .
1 Co 2i 13 Co 1h 4.50 .
1 Co 2i 14 Co 2i 2.59 .
1 Co 2i 15 Co 2i 2.38 .
1 Co 2i 16 Co 1g 4.04 .
1 Co 2i 17 Zr 2i 2.75 .
1 Co 2i 18 Zr 2i 2.80 .
2 Co 2i 3 Co 2i 2.41 .
2 Co 2i 4 Co 2i 4.26 .
2 Co 2i 5 Co 2i 2.50 .
2 Co 2i 6 Co 2i 2.45 .
2 Co 2i 7 Co 2i 3.06 .
2 Co 2i 8 Co 2i 2.49 .
2 Co 2i 9 Co 2i 4.20 .
2 Co 2i 10 Co 2i 3.94 .
2 Co 2i 11 Co 2i 4.69 .
2 Co 2i 12 Co 2i 2.79 .
2 Co 2i 13 Co 1h 4.50 .
2 Co 2i 14 Co 2i 2.38 .
2 Co 2i 15 Co 2i 2.59 .
2 Co 2i 16 Co 1g 4.04 .
2 Co 2i 17 Zr 2i 2.80 .
2 Co 2i 18 Zr 2i 2.75 .
3 Co 2i 4 Co 2i 4.44 .
3 Co 2i 5 Co 2i 2.47 .
3 Co 2i 6 Co 2i 3.36 .
3 Co 2i 7 Co 2i 4.12 .
3 Co 2i 8 Co 2i 2.72 .
3 Co 2i 9 Co 2i 2.41 .
3 Co 2i 10 Co 2i 2.59 .
3 Co 2i 11 Co 2i 3.80 .
3 Co 2i 12 Co 2i 2.48 .
3 Co 2i 13 Co 1h 2.47 .
3 Co 2i 14 Co 2i 4.32 .
3 Co 2i 15 Co 2i 2.38 .
3 Co 2i 16 Co 1g 2.48 .
3 Co 2i 17 Zr 2i 4.35 .
3 Co 2i 18 Zr 2i 2.89 .
4 Co 2i 5 Co 2i 3.36 .
4 Co 2i 6 Co 2i 2.47 .
4 Co 2i 7 Co 2i 2.72 .
4 Co 2i 8 Co 2i 4.12 .
4 Co 2i 9 Co 2i 2.59 .
4 Co 2i 10 Co 2i 2.41 .
4 Co 2i 11 Co 2i 2.48 .
4 Co 2i 12 Co 2i 3.80 .
4 Co 2i 13 Co 1h 2.47 .
4 Co 2i 14 Co 2i 2.38 .
4 Co 2i 15 Co 2i 4.32 .
4 Co 2i 16 Co 1g 2.48 .
4 Co 2i 17 Zr 2i 2.89 .
4 Co 2i 18 Zr 2i 4.35 .
5 Co 2i 6 Co 2i 2.44 .
5 Co 2i 7 Co 2i 2.38 .
5 Co 2i 8 Co 2i 2.41 .
5 Co 2i 9 Co 2i 4.13 .
5 Co 2i 10 Co 2i 4.27 .
5 Co 2i 11 Co 2i 4.30 .
5 Co 2i 12 Co 2i 3.54 .
5 Co 2i 13 Co 1h 4.03 .
5 Co 2i 14 Co 2i 2.74 .
5 Co 2i 15 Co 2i 2.39 .
5 Co 2i 16 Co 1g 4.29 .
5 Co 2i 17 Zr 2i 2.73 .
5 Co 2i 18 Zr 2i 3.08 .
6 Co 2i 7 Co 2i 2.41 .
6 Co 2i 8 Co 2i 2.38 .
6 Co 2i 9 Co 2i 4.27 .
6 Co 2i 10 Co 2i 4.13 .
6 Co 2i 11 Co 2i 3.54 .
6 Co 2i 12 Co 2i 4.30 .
6 Co 2i 13 Co 1h 4.03 .
6 Co 2i 14 Co 2i 2.39 .
6 Co 2i 15 Co 2i 2.74 .
6 Co 2i 16 Co 1g 4.29 .
6 Co 2i 17 Zr 2i 3.08 .
6 Co 2i 18 Zr 2i 2.73 .
7 Co 2i 8 Co 2i 3.84 .
7 Co 2i 9 Co 2i 2.56 .
7 Co 2i 10 Co 2i 4.15 .
7 Co 2i 11 Co 2i 2.39 .
7 Co 2i 12 Co 2i 4.28 .
7 Co 2i 13 Co 1h 2.49 .
7 Co 2i 14 Co 2i 2.75 .
7 Co 2i 15 Co 2i 4.09 .
7 Co 2i 16 Co 1g 2.46 .
7 Co 2i 17 Zr 2i 2.66 .
7 Co 2i 18 Zr 2i 4.51 .
8 Co 2i 9 Co 2i 4.15 .
8 Co 2i 10 Co 2i 2.56 .
8 Co 2i 11 Co 2i 4.28 .
8 Co 2i 12 Co 2i 2.39 .
8 Co 2i 13 Co 1h 2.49 .
8 Co 2i 14 Co 2i 4.09 .
8 Co 2i 15 Co 2i 2.75 .
8 Co 2i 16 Co 1g 2.46 .
8 Co 2i 17 Zr 2i 4.51 .
8 Co 2i 18 Zr 2i 2.66 .
9 Co 2i 10 Co 2i 2.30 .
9 Co 2i 11 Co 2i 2.39 .
9 Co 2i 12 Co 2i 2.70 .
9 Co 2i 13 Co 1h 2.44 .
9 Co 2i 14 Co 2i 2.44 .
9 Co 2i 15 Co 2i 4.01 .
9 Co 2i 16 Co 1g 2.41 .
9 Co 2i 17 Zr 2i 2.71 .
9 Co 2i 18 Zr 2i 3.93 .
10 Co 2i 11 Co 2i 2.70 .
10 Co 2i 12 Co 2i 2.39 .
10 Co 2i 13 Co 1h 2.44 .
10 Co 2i 14 Co 2i 4.01 .
10 Co 2i 15 Co 2i 2.44 .
10 Co 2i 16 Co 1g 2.41 .
10 Co 2i 17 Zr 2i 3.93 .
10 Co 2i 18 Zr 2i 2.71 .
11 Co 2i 12 Co 2i 2.50 .
11 Co 2i 13 Co 1h 2.47 .
11 Co 2i 14 Co 2i 2.94 .
11 Co 2i 15 Co 2i 4.47 .
11 Co 2i 16 Co 1g 2.45 .
11 Co 2i 17 Zr 2i 2.76 .
11 Co 2i 18 Zr 2i 3.00 .
12 Co 2i 13 Co 1h 2.47 .
12 Co 2i 14 Co 2i 4.47 .
12 Co 2i 15 Co 2i 2.94 .
12 Co 2i 16 Co 1g 2.45 .
12 Co 2i 17 Zr 2i 3.00 .
12 Co 2i 18 Zr 2i 2.76 .
13 Co 1h 14 Co 2i 4.21 .
13 Co 1h 15 Co 2i 4.21 .
13 Co 1h 16 Co 1g 2.29 .
13 Co 1h 17 Zr 2i 2.74 .
13 Co 1h 18 Zr 2i 2.74 .
14 Co 2i 15 Co 2i 2.32 .
14 Co 2i 16 Co 1g 4.12 .
14 Co 2i 17 Zr 2i 2.69 .
14 Co 2i 18 Zr 2i 3.43 .
15 Co 2i 16 Co 1g 4.12 .
15 Co 2i 17 Zr 2i 3.43 .
15 Co 2i 18 Zr 2i 2.69 .
16 Co 1g 17 Zr 2i 2.82 .
16 Co 1g 18 Zr 2i 2.82 .
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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