Material:

ZrCo8

ID:

MMD-515

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)

8.4610

b (Å)

5.9900

c (Å)

4.5830

α (deg.)

105.909

β (deg.)

103.864

γ (deg.)

90.144

Volume (Å3)

216.290

Density (g/cm3)

8.640

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 0.602260 0.662440 0.668190 1.62 . .
2 Co 2i 0.397740 0.337560 0.331810 1.62 . .
3 Co 1f 0.500000 0.000000 0.500000 1.41 . .
4 Co 1b 0.500000 0.000000 0.000000 1.39 . .
5 Co 2i 0.416900 0.639690 0.091580 1.49 . .
6 Co 2i 0.583100 0.360310 0.908420 1.49 . .
7 Co 2i 0.873700 0.486980 0.054380 1.51 . .
8 Co 2i 0.126300 0.513020 0.945620 1.51 . .
9 Co 2i 0.928530 0.700590 0.647000 1.51 . .
10 Co 2i 0.071470 0.299410 0.353000 1.51 . .
11 Co 2i 0.767850 0.021500 0.868050 1.43 . .
12 Co 2i 0.232150 0.978500 0.131950 1.43 . .
13 Co 2i 0.022590 0.113100 0.775210 1.64 . .
14 Co 2i 0.977410 0.886900 0.224790 1.64 . .
15 Co 2i 0.297700 0.228180 0.743680 1.60 . .
16 Co 2i 0.702300 0.771820 0.256320 1.60 . .
17 Zr 2i 0.243410 0.727760 0.560550 -0.28 . .
18 Zr 2i 0.756590 0.272240 0.439450 -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 2.49 .
1 Co 2i 3 Co 1f 2.44 .
1 Co 2i 4 Co 1b 2.47 .
1 Co 2i 5 Co 2i 2.70 .
1 Co 2i 6 Co 2i 2.39 .
1 Co 2i 7 Co 2i 2.93 .
1 Co 2i 8 Co 2i 4.47 .
1 Co 2i 9 Co 2i 2.80 .
1 Co 2i 10 Co 2i 4.70 .
1 Co 2i 11 Co 2i 2.39 .
1 Co 2i 12 Co 2i 4.28 .
1 Co 2i 13 Co 2i 4.31 .
1 Co 2i 14 Co 2i 3.55 .
1 Co 2i 15 Co 2i 3.80 .
1 Co 2i 16 Co 2i 2.48 .
1 Co 2i 17 Zr 2i 3.00 .
1 Co 2i 18 Zr 2i 2.76 .
2 Co 2i 3 Co 1f 2.44 .
2 Co 2i 4 Co 1b 2.47 .
2 Co 2i 5 Co 2i 2.39 .
2 Co 2i 6 Co 2i 2.70 .
2 Co 2i 7 Co 2i 4.47 .
2 Co 2i 8 Co 2i 2.93 .
2 Co 2i 9 Co 2i 4.70 .
2 Co 2i 10 Co 2i 2.80 .
2 Co 2i 11 Co 2i 4.28 .
2 Co 2i 12 Co 2i 2.39 .
2 Co 2i 13 Co 2i 3.55 .
2 Co 2i 14 Co 2i 4.31 .
2 Co 2i 15 Co 2i 2.48 .
2 Co 2i 16 Co 2i 3.80 .
2 Co 2i 17 Zr 2i 2.76 .
2 Co 2i 18 Zr 2i 3.00 .
3 Co 1f 4 Co 1b 2.29 .
3 Co 1f 5 Co 2i 2.41 .
3 Co 1f 6 Co 2i 2.41 .
3 Co 1f 7 Co 2i 4.12 .
3 Co 1f 8 Co 2i 4.12 .
3 Co 1f 9 Co 2i 4.04 .
3 Co 1f 10 Co 2i 4.04 .
3 Co 1f 11 Co 2i 2.46 .
3 Co 1f 12 Co 2i 2.46 .
3 Co 1f 13 Co 2i 4.29 .
3 Co 1f 14 Co 2i 4.29 .
3 Co 1f 15 Co 2i 2.48 .
3 Co 1f 16 Co 2i 2.48 .
3 Co 1f 17 Zr 2i 2.82 .
3 Co 1f 18 Zr 2i 2.82 .
4 Co 1b 5 Co 2i 2.44 .
4 Co 1b 6 Co 2i 2.44 .
4 Co 1b 7 Co 2i 4.21 .
4 Co 1b 8 Co 2i 4.21 .
4 Co 1b 9 Co 2i 4.50 .
4 Co 1b 10 Co 2i 4.50 .
4 Co 1b 11 Co 2i 2.49 .
4 Co 1b 12 Co 2i 2.49 .
4 Co 1b 13 Co 2i 4.03 .
4 Co 1b 14 Co 2i 4.03 .
4 Co 1b 15 Co 2i 2.47 .
4 Co 1b 16 Co 2i 2.47 .
4 Co 1b 17 Zr 2i 2.74 .
4 Co 1b 18 Zr 2i 2.74 .
5 Co 2i 6 Co 2i 2.30 .
5 Co 2i 7 Co 2i 4.01 .
5 Co 2i 8 Co 2i 2.45 .
5 Co 2i 9 Co 2i 4.21 .
5 Co 2i 10 Co 2i 3.95 .
5 Co 2i 11 Co 2i 4.14 .
5 Co 2i 12 Co 2i 2.56 .
5 Co 2i 13 Co 2i 4.28 .
5 Co 2i 14 Co 2i 4.12 .
5 Co 2i 15 Co 2i 2.59 .
5 Co 2i 16 Co 2i 2.41 .
5 Co 2i 17 Zr 2i 2.71 .
5 Co 2i 18 Zr 2i 3.93 .
6 Co 2i 7 Co 2i 2.45 .
6 Co 2i 8 Co 2i 4.01 .
6 Co 2i 9 Co 2i 3.95 .
6 Co 2i 10 Co 2i 4.21 .
6 Co 2i 11 Co 2i 2.56 .
6 Co 2i 12 Co 2i 4.14 .
6 Co 2i 13 Co 2i 4.12 .
6 Co 2i 14 Co 2i 4.28 .
6 Co 2i 15 Co 2i 2.41 .
6 Co 2i 16 Co 2i 2.59 .
6 Co 2i 17 Zr 2i 3.93 .
6 Co 2i 18 Zr 2i 2.71 .
7 Co 2i 8 Co 2i 2.32 .
7 Co 2i 9 Co 2i 2.59 .
7 Co 2i 10 Co 2i 2.39 .
7 Co 2i 11 Co 2i 2.76 .
7 Co 2i 12 Co 2i 4.11 .
7 Co 2i 13 Co 2i 2.73 .
7 Co 2i 14 Co 2i 2.40 .
7 Co 2i 15 Co 2i 4.31 .
7 Co 2i 16 Co 2i 2.38 .
7 Co 2i 17 Zr 2i 3.45 .
7 Co 2i 18 Zr 2i 2.69 .
8 Co 2i 9 Co 2i 2.39 .
8 Co 2i 10 Co 2i 2.59 .
8 Co 2i 11 Co 2i 4.11 .
8 Co 2i 12 Co 2i 2.76 .
8 Co 2i 13 Co 2i 2.40 .
8 Co 2i 14 Co 2i 2.73 .
8 Co 2i 15 Co 2i 2.38 .
8 Co 2i 16 Co 2i 4.31 .
8 Co 2i 17 Zr 2i 2.69 .
8 Co 2i 18 Zr 2i 3.45 .
9 Co 2i 10 Co 2i 2.84 .
9 Co 2i 11 Co 2i 2.49 .
9 Co 2i 12 Co 2i 3.09 .
9 Co 2i 13 Co 2i 2.46 .
9 Co 2i 14 Co 2i 2.51 .
9 Co 2i 15 Co 2i 4.25 .
9 Co 2i 16 Co 2i 2.42 .
9 Co 2i 17 Zr 2i 2.80 .
9 Co 2i 18 Zr 2i 2.75 .
10 Co 2i 11 Co 2i 3.09 .
10 Co 2i 12 Co 2i 2.49 .
10 Co 2i 13 Co 2i 2.51 .
10 Co 2i 14 Co 2i 2.46 .
10 Co 2i 15 Co 2i 2.42 .
10 Co 2i 16 Co 2i 4.25 .
10 Co 2i 17 Zr 2i 2.75 .
10 Co 2i 18 Zr 2i 2.80 .
11 Co 2i 12 Co 2i 3.85 .
11 Co 2i 13 Co 2i 2.39 .
11 Co 2i 14 Co 2i 2.41 .
11 Co 2i 15 Co 2i 4.12 .
11 Co 2i 16 Co 2i 2.71 .
11 Co 2i 17 Zr 2i 4.51 .
11 Co 2i 18 Zr 2i 2.66 .
12 Co 2i 13 Co 2i 2.41 .
12 Co 2i 14 Co 2i 2.39 .
12 Co 2i 15 Co 2i 2.71 .
12 Co 2i 16 Co 2i 4.12 .
12 Co 2i 17 Zr 2i 2.66 .
12 Co 2i 18 Zr 2i 4.51 .
13 Co 2i 14 Co 2i 2.45 .
13 Co 2i 15 Co 2i 2.47 .
13 Co 2i 16 Co 2i 3.38 .
13 Co 2i 17 Zr 2i 3.07 .
13 Co 2i 18 Zr 2i 2.74 .
14 Co 2i 15 Co 2i 3.38 .
14 Co 2i 16 Co 2i 2.47 .
14 Co 2i 17 Zr 2i 2.74 .
14 Co 2i 18 Zr 2i 3.07 .
15 Co 2i 16 Co 2i 4.44 .
15 Co 2i 17 Zr 2i 2.89 .
15 Co 2i 18 Zr 2i 4.35 .
16 Co 2i 17 Zr 2i 4.35 .
16 Co 2i 18 Zr 2i 2.89 .
17 Zr 2i 18 Zr 2i 4.77 .
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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