Material:

ZrCo8

ID:

MMD-518

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

9

Structure search

AGA search

Lattice parameters:

a (Å)

9.8530

b (Å)

4.8090

c (Å)

4.7430

α (deg.)

96.416

β (deg.)

102.062

γ (deg.)

82.415

Volume (Å3)

217.031

Density (g/cm3)

8.610

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-52.9 meV/atom

Formation energy above hull

74.2 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

23.08 μB/cell

Averaged magnetic moment

1.28 μB/atom

Magnetic polarization, Js = μ0Ms

1.24 T (= 986.8 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 0.406620 0.146020 0.388930 1.56 . .
2 Co 2i 0.593380 0.853980 0.611070 1.56 . .
3 Co 2i 0.203570 0.943600 0.069580 1.57 . .
4 Co 2i 0.796430 0.056400 0.930420 1.57 . .
5 Co 2i 0.398220 0.155850 0.904390 1.57 . .
6 Co 2i 0.601780 0.844150 0.095610 1.57 . .
7 Co 2i 0.576600 0.381800 0.820830 1.39 . .
8 Co 2i 0.423400 0.618200 0.179170 1.39 . .
9 Co 2i 0.980610 0.159260 0.742780 1.69 . .
10 Co 2i 0.019390 0.840740 0.257220 1.69 . .
11 Co 2i 0.815940 0.802680 0.437470 1.48 . .
12 Co 2i 0.184060 0.197320 0.562530 1.48 . .
13 Co 2i 0.806270 0.574230 0.913250 1.56 . .
14 Co 2i 0.193730 0.425770 0.086750 1.56 . .
15 Co 2i 0.028940 0.645780 0.737110 1.67 . .
16 Co 2i 0.971060 0.354220 0.262890 1.67 . .
17 Zr 2i 0.695220 0.328150 0.378840 -0.24 . .
18 Zr 2i 0.304780 0.671850 0.621160 -0.24 . .
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 2.30 .
1 Co 2i 3 Co 2i 2.48 .
1 Co 2i 4 Co 2i 4.15 .
1 Co 2i 5 Co 2i 2.29 .
1 Co 2i 6 Co 2i 2.77 .
1 Co 2i 7 Co 2i 2.61 .
1 Co 2i 8 Co 2i 2.62 .
1 Co 2i 9 Co 2i 4.65 .
1 Co 2i 10 Co 2i 4.17 .
1 Co 2i 11 Co 2i 4.12 .
1 Co 2i 12 Co 2i 2.47 .
1 Co 2i 13 Co 2i 4.78 .
1 Co 2i 14 Co 2i 2.59 .
1 Co 2i 15 Co 2i 4.66 .
1 Co 2i 16 Co 2i 4.21 .
1 Co 2i 17 Zr 2i 3.10 .
1 Co 2i 18 Zr 2i 2.79 .
2 Co 2i 3 Co 2i 4.15 .
2 Co 2i 4 Co 2i 2.48 .
2 Co 2i 5 Co 2i 2.77 .
2 Co 2i 6 Co 2i 2.29 .
2 Co 2i 7 Co 2i 2.62 .
2 Co 2i 8 Co 2i 2.61 .
2 Co 2i 9 Co 2i 4.17 .
2 Co 2i 10 Co 2i 4.65 .
2 Co 2i 11 Co 2i 2.47 .
2 Co 2i 12 Co 2i 4.12 .
2 Co 2i 13 Co 2i 2.59 .
2 Co 2i 14 Co 2i 4.78 .
2 Co 2i 15 Co 2i 4.21 .
2 Co 2i 16 Co 2i 4.66 .
2 Co 2i 17 Zr 2i 2.79 .
2 Co 2i 18 Zr 2i 3.10 .
3 Co 2i 4 Co 2i 3.90 .
3 Co 2i 5 Co 2i 2.58 .
3 Co 2i 6 Co 2i 3.87 .
3 Co 2i 7 Co 2i 4.55 .
3 Co 2i 8 Co 2i 2.50 .
3 Co 2i 9 Co 2i 2.58 .
3 Co 2i 10 Co 2i 2.31 .
3 Co 2i 11 Co 2i 4.41 .
3 Co 2i 12 Co 2i 2.55 .
3 Co 2i 13 Co 2i 4.40 .
3 Co 2i 14 Co 2i 2.30 .
3 Co 2i 15 Co 2i 2.55 .
3 Co 2i 16 Co 2i 3.04 .
3 Co 2i 17 Zr 2i 5.28 .
3 Co 2i 18 Zr 2i 2.67 .
4 Co 2i 5 Co 2i 3.87 .
4 Co 2i 6 Co 2i 2.58 .
4 Co 2i 7 Co 2i 2.50 .
4 Co 2i 8 Co 2i 4.55 .
4 Co 2i 9 Co 2i 2.31 .
4 Co 2i 10 Co 2i 2.58 .
4 Co 2i 11 Co 2i 2.55 .
4 Co 2i 12 Co 2i 4.41 .
4 Co 2i 13 Co 2i 2.30 .
4 Co 2i 14 Co 2i 4.40 .
4 Co 2i 15 Co 2i 3.04 .
4 Co 2i 16 Co 2i 2.55 .
4 Co 2i 17 Zr 2i 2.67 .
4 Co 2i 18 Zr 2i 5.28 .
5 Co 2i 6 Co 2i 2.42 .
5 Co 2i 7 Co 2i 2.31 .
5 Co 2i 8 Co 2i 2.46 .
5 Co 2i 9 Co 2i 4.02 .
5 Co 2i 10 Co 2i 4.62 .
5 Co 2i 11 Co 2i 4.58 .
5 Co 2i 12 Co 2i 2.38 .
5 Co 2i 13 Co 2i 4.58 .
5 Co 2i 14 Co 2i 2.51 .
5 Co 2i 15 Co 2i 4.05 .
5 Co 2i 16 Co 2i 4.70 .
5 Co 2i 17 Zr 2i 3.43 .
5 Co 2i 18 Zr 2i 2.72 .
6 Co 2i 7 Co 2i 2.46 .
6 Co 2i 8 Co 2i 2.31 .
6 Co 2i 9 Co 2i 4.62 .
6 Co 2i 10 Co 2i 4.02 .
6 Co 2i 11 Co 2i 2.38 .
6 Co 2i 12 Co 2i 4.58 .
6 Co 2i 13 Co 2i 2.51 .
6 Co 2i 14 Co 2i 4.58 .
6 Co 2i 15 Co 2i 4.70 .
6 Co 2i 16 Co 2i 4.05 .
6 Co 2i 17 Zr 2i 2.72 .
6 Co 2i 18 Zr 2i 3.43 .
7 Co 2i 8 Co 2i 2.58 .
7 Co 2i 9 Co 2i 4.07 .
7 Co 2i 10 Co 2i 4.95 .
7 Co 2i 11 Co 2i 3.91 .
7 Co 2i 12 Co 2i 3.99 .
7 Co 2i 13 Co 2i 2.49 .
7 Co 2i 14 Co 2i 4.19 .
7 Co 2i 15 Co 2i 4.90 .
7 Co 2i 16 Co 2i 4.00 .
7 Co 2i 17 Zr 2i 2.58 .
7 Co 2i 18 Zr 2i 2.87 .
8 Co 2i 9 Co 2i 4.95 .
8 Co 2i 10 Co 2i 4.07 .
8 Co 2i 11 Co 2i 3.99 .
8 Co 2i 12 Co 2i 3.91 .
8 Co 2i 13 Co 2i 4.19 .
8 Co 2i 14 Co 2i 2.49 .
8 Co 2i 15 Co 2i 4.00 .
8 Co 2i 16 Co 2i 4.90 .
8 Co 2i 17 Zr 2i 2.87 .
8 Co 2i 18 Zr 2i 2.58 .
9 Co 2i 10 Co 2i 2.69 .
9 Co 2i 11 Co 2i 2.62 .
9 Co 2i 12 Co 2i 2.37 .
9 Co 2i 13 Co 2i 2.63 .
9 Co 2i 14 Co 2i 2.74 .
9 Co 2i 15 Co 2i 2.45 .
9 Co 2i 16 Co 2i 2.54 .
9 Co 2i 17 Zr 2i 3.04 .
9 Co 2i 18 Zr 2i 3.81 .
10 Co 2i 11 Co 2i 2.37 .
10 Co 2i 12 Co 2i 2.62 .
10 Co 2i 13 Co 2i 2.74 .
10 Co 2i 14 Co 2i 2.63 .
10 Co 2i 15 Co 2i 2.54 .
10 Co 2i 16 Co 2i 2.45 .
10 Co 2i 17 Zr 2i 3.81 .
10 Co 2i 18 Zr 2i 3.04 .
11 Co 2i 12 Co 2i 4.22 .
11 Co 2i 13 Co 2i 2.59 .
11 Co 2i 14 Co 2i 4.48 .
11 Co 2i 15 Co 2i 2.36 .
11 Co 2i 16 Co 2i 2.63 .
11 Co 2i 17 Zr 2i 2.67 .
11 Co 2i 18 Zr 2i 4.68 .
12 Co 2i 13 Co 2i 4.48 .
12 Co 2i 14 Co 2i 2.59 .
12 Co 2i 15 Co 2i 2.63 .
12 Co 2i 16 Co 2i 2.36 .
12 Co 2i 17 Zr 2i 4.68 .
12 Co 2i 18 Zr 2i 2.67 .
13 Co 2i 14 Co 2i 3.72 .
13 Co 2i 15 Co 2i 2.58 .
13 Co 2i 16 Co 2i 2.31 .
13 Co 2i 17 Zr 2i 2.74 .
13 Co 2i 18 Zr 2i 4.82 .
14 Co 2i 15 Co 2i 2.31 .
14 Co 2i 16 Co 2i 2.58 .
14 Co 2i 17 Zr 2i 4.82 .
14 Co 2i 18 Zr 2i 2.74 .
15 Co 2i 16 Co 2i 2.51 .
15 Co 2i 17 Zr 2i 3.80 .
15 Co 2i 18 Zr 2i 2.90 .
16 Co 2i 17 Zr 2i 2.90 .
16 Co 2i 18 Zr 2i 3.80 .
17 Zr 2i 18 Zr 2i 4.31 .
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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