Material:

YCo5

ID:

MMD-164

Explore database:

Compounds with the same formula: YCo5 (6 entries found)
Compounds with the same elements: Y-Co (18 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

hexagonal

Space group number

190

Hermann-Mauguin

P-62c

Hall

P -6c -2c

Point group

-6m2

Structure data:

Normalized formula

YCo5

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

4.8120

b (Å)

4.8120

c (Å)

16.0380

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

321.612

Density (g/cm3)

7.922

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

6.4 meV/atom

Formation energy above hull

128.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: YCo5

6 entries found

Compounds with the same elements: Y-Co

18 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

27.65 μB/cell

Averaged magnetic moment

1.15 μB/atom

Magnetic polarization, Js = μ0Ms

1.00 T (= 795.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.47 MJ/m3 (= 2.95 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.36

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 4f 0.333333 0.666667 0.355450 -0.17 . .
2 Y 4f 0.333333 0.666667 0.144550 -0.17 . .
3 Y 4f 0.666667 0.333333 0.644550 -0.17 . .
4 Y 4f 0.666667 0.333333 0.855450 -0.17 . .
5 Co 6g 0.688810 0.000000 0.000000 1.56 . .
6 Co 6g 0.000000 0.688810 0.000000 1.56 . .
7 Co 6g 0.311190 0.311190 0.000000 1.56 . .
8 Co 6g 0.688810 0.000000 0.500000 1.56 . .
9 Co 6g 0.000000 0.688810 0.500000 1.56 . .
10 Co 6g 0.311190 0.311190 0.500000 1.56 . .
11 Co 4f 0.333333 0.666667 0.613180 1.60 . .
12 Co 4f 0.333333 0.666667 0.886820 1.60 . .
13 Co 4f 0.666667 0.333333 0.386820 1.60 . .
14 Co 4f 0.666667 0.333333 0.113180 1.60 . .
15 Co 4e 0.000000 0.000000 0.877490 1.52 . .
16 Co 4e 0.000000 0.000000 0.622510 1.52 . .
17 Co 4e 0.000000 0.000000 0.122510 1.52 . .
18 Co 4e 0.000000 0.000000 0.377490 1.52 . .
19 Co 6h 0.829460 0.166667 0.250000 1.42 . .
20 Co 6h 0.833333 0.662793 0.250000 1.42 . .
21 Co 6h 0.337207 0.170540 0.250000 1.42 . .
22 Co 6h 0.166667 0.829460 0.750000 1.42 . .
23 Co 6h 0.662793 0.833333 0.750000 1.42 . .
24 Co 6h 0.170540 0.337207 0.750000 1.42 . .
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 Y 4f 2 Y 4f 3.38 .
1 Y 4f 3 Y 4f 5.41 .
1 Y 4f 4 Y 4f 8.49 .
1 Y 4f 5 Co 6g 5.94 .
1 Y 4f 6 Co 6g 5.94 .
1 Y 4f 7 Co 6g 5.94 .
1 Y 4f 8 Co 6g 2.85 .
1 Y 4f 9 Co 6g 2.85 .
1 Y 4f 10 Co 6g 2.85 .
1 Y 4f 11 Co 4f 4.13 .
1 Y 4f 12 Co 4f 7.52 .
1 Y 4f 13 Co 4f 2.82 .
1 Y 4f 14 Co 4f 4.78 .
1 Y 4f 15 Co 4e 8.15 .
1 Y 4f 16 Co 4e 5.11 .
1 Y 4f 17 Co 4e 4.66 .
1 Y 4f 18 Co 4e 2.80 .
1 Y 4f 19 Co 6h 2.93 .
1 Y 4f 20 Co 6h 2.93 .
1 Y 4f 21 Co 6h 2.93 .
1 Y 4f 22 Co 6h 6.48 .
1 Y 4f 23 Co 6h 6.48 .
1 Y 4f 24 Co 6h 6.48 .
2 Y 4f 3 Y 4f 8.49 .
2 Y 4f 4 Y 4f 5.41 .
2 Y 4f 5 Co 6g 2.85 .
2 Y 4f 6 Co 6g 2.85 .
2 Y 4f 7 Co 6g 2.85 .
2 Y 4f 8 Co 6g 5.94 .
2 Y 4f 9 Co 6g 5.94 .
2 Y 4f 10 Co 6g 5.94 .
2 Y 4f 11 Co 4f 7.52 .
2 Y 4f 12 Co 4f 4.13 .
2 Y 4f 13 Co 4f 4.78 .
2 Y 4f 14 Co 4f 2.82 .
2 Y 4f 15 Co 4e 5.11 .
2 Y 4f 16 Co 4e 8.15 .
2 Y 4f 17 Co 4e 2.80 .
2 Y 4f 18 Co 4e 4.66 .
2 Y 4f 19 Co 6h 2.93 .
2 Y 4f 20 Co 6h 2.93 .
2 Y 4f 21 Co 6h 2.93 .
2 Y 4f 22 Co 6h 6.48 .
2 Y 4f 23 Co 6h 6.48 .
2 Y 4f 24 Co 6h 6.48 .
3 Y 4f 4 Y 4f 3.38 .
3 Y 4f 5 Co 6g 5.94 .
3 Y 4f 6 Co 6g 5.94 .
3 Y 4f 7 Co 6g 5.94 .
3 Y 4f 8 Co 6g 2.85 .
3 Y 4f 9 Co 6g 2.85 .
3 Y 4f 10 Co 6g 2.85 .
3 Y 4f 11 Co 4f 2.82 .
3 Y 4f 12 Co 4f 4.78 .
3 Y 4f 13 Co 4f 4.13 .
3 Y 4f 14 Co 4f 7.52 .
3 Y 4f 15 Co 4e 4.66 .
3 Y 4f 16 Co 4e 2.80 .
3 Y 4f 17 Co 4e 8.15 .
3 Y 4f 18 Co 4e 5.11 .
3 Y 4f 19 Co 6h 6.48 .
3 Y 4f 20 Co 6h 6.48 .
3 Y 4f 21 Co 6h 6.48 .
3 Y 4f 22 Co 6h 2.93 .
3 Y 4f 23 Co 6h 2.93 .
3 Y 4f 24 Co 6h 2.93 .
4 Y 4f 5 Co 6g 2.85 .
4 Y 4f 6 Co 6g 2.85 .
4 Y 4f 7 Co 6g 2.85 .
4 Y 4f 8 Co 6g 5.94 .
4 Y 4f 9 Co 6g 5.94 .
4 Y 4f 10 Co 6g 5.94 .
4 Y 4f 11 Co 4f 4.78 .
4 Y 4f 12 Co 4f 2.82 .
4 Y 4f 13 Co 4f 7.52 .
4 Y 4f 14 Co 4f 4.13 .
4 Y 4f 15 Co 4e 2.80 .
4 Y 4f 16 Co 4e 4.66 .
4 Y 4f 17 Co 4e 5.11 .
4 Y 4f 18 Co 4e 8.15 .
4 Y 4f 19 Co 6h 6.48 .
4 Y 4f 20 Co 6h 6.48 .
4 Y 4f 21 Co 6h 6.48 .
4 Y 4f 22 Co 6h 2.93 .
4 Y 4f 23 Co 6h 2.93 .
4 Y 4f 24 Co 6h 2.93 .
5 Co 6g 6 Co 6g 2.59 .
5 Co 6g 7 Co 6g 2.59 .
5 Co 6g 8 Co 6g 8.02 .
5 Co 6g 9 Co 6g 8.43 .
5 Co 6g 10 Co 6g 8.43 .
5 Co 6g 11 Co 4f 6.42 .
5 Co 6g 12 Co 4f 2.46 .
5 Co 6g 13 Co 4f 6.42 .
5 Co 6g 14 Co 4f 2.46 .
5 Co 6g 15 Co 4e 2.47 .
5 Co 6g 16 Co 4e 6.24 .
5 Co 6g 17 Co 4e 2.47 .
5 Co 6g 18 Co 4e 6.24 .
5 Co 6g 19 Co 6h 4.08 .
5 Co 6g 20 Co 6h 4.51 .
5 Co 6g 21 Co 6h 4.58 .
5 Co 6g 22 Co 6h 4.58 .
5 Co 6g 23 Co 6h 4.08 .
5 Co 6g 24 Co 6h 4.51 .
6 Co 6g 7 Co 6g 2.59 .
6 Co 6g 8 Co 6g 8.43 .
6 Co 6g 9 Co 6g 8.02 .
6 Co 6g 10 Co 6g 8.43 .
6 Co 6g 11 Co 4f 6.42 .
6 Co 6g 12 Co 4f 2.46 .
6 Co 6g 13 Co 4f 6.42 .
6 Co 6g 14 Co 4f 2.46 .
6 Co 6g 15 Co 4e 2.47 .
6 Co 6g 16 Co 4e 6.24 .
6 Co 6g 17 Co 4e 2.47 .
6 Co 6g 18 Co 4e 6.24 .
6 Co 6g 19 Co 6h 4.58 .
6 Co 6g 20 Co 6h 4.08 .
6 Co 6g 21 Co 6h 4.51 .
6 Co 6g 22 Co 6h 4.08 .
6 Co 6g 23 Co 6h 4.51 .
6 Co 6g 24 Co 6h 4.58 .
7 Co 6g 8 Co 6g 8.43 .
7 Co 6g 9 Co 6g 8.43 .
7 Co 6g 10 Co 6g 8.02 .
7 Co 6g 11 Co 4f 6.42 .
7 Co 6g 12 Co 4f 2.46 .
7 Co 6g 13 Co 4f 6.42 .
7 Co 6g 14 Co 4f 2.46 .
7 Co 6g 15 Co 4e 2.47 .
7 Co 6g 16 Co 4e 6.24 .
7 Co 6g 17 Co 4e 2.47 .
7 Co 6g 18 Co 4e 6.24 .
7 Co 6g 19 Co 6h 4.51 .
7 Co 6g 20 Co 6h 4.58 .
7 Co 6g 21 Co 6h 4.08 .
7 Co 6g 22 Co 6h 4.51 .
7 Co 6g 23 Co 6h 4.58 .
7 Co 6g 24 Co 6h 4.08 .
8 Co 6g 9 Co 6g 2.59 .
8 Co 6g 10 Co 6g 2.59 .
8 Co 6g 11 Co 4f 2.46 .
8 Co 6g 12 Co 4f 6.42 .
8 Co 6g 13 Co 4f 2.46 .
8 Co 6g 14 Co 4f 6.42 .
8 Co 6g 15 Co 4e 6.24 .
8 Co 6g 16 Co 4e 2.47 .
8 Co 6g 17 Co 4e 6.24 .
8 Co 6g 18 Co 4e 2.47 .
8 Co 6g 19 Co 6h 4.08 .
8 Co 6g 20 Co 6h 4.51 .
8 Co 6g 21 Co 6h 4.58 .
8 Co 6g 22 Co 6h 4.58 .
8 Co 6g 23 Co 6h 4.08 .
8 Co 6g 24 Co 6h 4.51 .
9 Co 6g 10 Co 6g 2.59 .
9 Co 6g 11 Co 4f 2.46 .
9 Co 6g 12 Co 4f 6.42 .
9 Co 6g 13 Co 4f 2.46 .
9 Co 6g 14 Co 4f 6.42 .
9 Co 6g 15 Co 4e 6.24 .
9 Co 6g 16 Co 4e 2.47 .
9 Co 6g 17 Co 4e 6.24 .
9 Co 6g 18 Co 4e 2.47 .
9 Co 6g 19 Co 6h 4.58 .
9 Co 6g 20 Co 6h 4.08 .
9 Co 6g 21 Co 6h 4.51 .
9 Co 6g 22 Co 6h 4.08 .
9 Co 6g 23 Co 6h 4.51 .
9 Co 6g 24 Co 6h 4.58 .
10 Co 6g 11 Co 4f 2.46 .
10 Co 6g 12 Co 4f 6.42 .
10 Co 6g 13 Co 4f 2.46 .
10 Co 6g 14 Co 4f 6.42 .
10 Co 6g 15 Co 4e 6.24 .
10 Co 6g 16 Co 4e 2.47 .
10 Co 6g 17 Co 4e 6.24 .
10 Co 6g 18 Co 4e 2.47 .
10 Co 6g 19 Co 6h 4.51 .
10 Co 6g 20 Co 6h 4.58 .
10 Co 6g 21 Co 6h 4.08 .
10 Co 6g 22 Co 6h 4.51 .
10 Co 6g 23 Co 6h 4.58 .
10 Co 6g 24 Co 6h 4.08 .
11 Co 4f 12 Co 4f 4.39 .
11 Co 4f 13 Co 4f 4.57 .
11 Co 4f 14 Co 4f 8.49 .
11 Co 4f 15 Co 4e 5.07 .
11 Co 4f 16 Co 4e 2.78 .
11 Co 4f 17 Co 4e 8.35 .
11 Co 4f 18 Co 4e 4.69 .
11 Co 4f 19 Co 6h 6.30 .
11 Co 4f 20 Co 6h 6.30 .
11 Co 4f 21 Co 6h 6.30 .
11 Co 4f 22 Co 6h 2.59 .
11 Co 4f 23 Co 6h 2.59 .
11 Co 4f 24 Co 6h 2.59 .
12 Co 4f 13 Co 4f 8.49 .
12 Co 4f 14 Co 4f 4.57 .
12 Co 4f 15 Co 4e 2.78 .
12 Co 4f 16 Co 4e 5.07 .
12 Co 4f 17 Co 4e 4.69 .
12 Co 4f 18 Co 4e 8.35 .
12 Co 4f 19 Co 6h 6.30 .
12 Co 4f 20 Co 6h 6.30 .
12 Co 4f 21 Co 6h 6.30 .
12 Co 4f 22 Co 6h 2.59 .
12 Co 4f 23 Co 6h 2.59 .
12 Co 4f 24 Co 6h 2.59 .
13 Co 4f 14 Co 4f 4.39 .
13 Co 4f 15 Co 4e 8.35 .
13 Co 4f 16 Co 4e 4.69 .
13 Co 4f 17 Co 4e 5.07 .
13 Co 4f 18 Co 4e 2.78 .
13 Co 4f 19 Co 6h 2.59 .
13 Co 4f 20 Co 6h 2.59 .
13 Co 4f 21 Co 6h 2.59 .
13 Co 4f 22 Co 6h 6.30 .
13 Co 4f 23 Co 6h 6.30 .
13 Co 4f 24 Co 6h 6.30 .
14 Co 4f 15 Co 4e 4.69 .
14 Co 4f 16 Co 4e 8.35 .
14 Co 4f 17 Co 4e 2.78 .
14 Co 4f 18 Co 4e 5.07 .
14 Co 4f 19 Co 6h 2.59 .
14 Co 4f 20 Co 6h 2.59 .
14 Co 4f 21 Co 6h 2.59 .
14 Co 4f 22 Co 6h 6.30 .
14 Co 4f 23 Co 6h 6.30 .
14 Co 4f 24 Co 6h 6.30 .
15 Co 4e 16 Co 4e 4.09 .
15 Co 4e 17 Co 4e 3.93 .
15 Co 4e 18 Co 4e 8.02 .
15 Co 4e 19 Co 6h 6.14 .
15 Co 4e 20 Co 6h 6.14 .
15 Co 4e 21 Co 6h 6.14 .
15 Co 4e 22 Co 6h 2.48 .
15 Co 4e 23 Co 6h 2.48 .
15 Co 4e 24 Co 6h 2.48 .
16 Co 4e 17 Co 4e 8.02 .
16 Co 4e 18 Co 4e 3.93 .
16 Co 4e 19 Co 6h 6.14 .
16 Co 4e 20 Co 6h 6.14 .
16 Co 4e 21 Co 6h 6.14 .
16 Co 4e 22 Co 6h 2.48 .
16 Co 4e 23 Co 6h 2.48 .
16 Co 4e 24 Co 6h 2.48 .
17 Co 4e 18 Co 4e 4.09 .
17 Co 4e 19 Co 6h 2.48 .
17 Co 4e 20 Co 6h 2.48 .
17 Co 4e 21 Co 6h 2.48 .
17 Co 4e 22 Co 6h 6.14 .
17 Co 4e 23 Co 6h 6.14 .
17 Co 4e 24 Co 6h 6.14 .
18 Co 4e 19 Co 6h 2.48 .
18 Co 4e 20 Co 6h 2.48 .
18 Co 4e 21 Co 6h 2.48 .
18 Co 4e 22 Co 6h 6.14 .
18 Co 4e 23 Co 6h 6.14 .
18 Co 4e 24 Co 6h 6.14 .
19 Co 6h 20 Co 6h 2.38 .
19 Co 6h 21 Co 6h 2.38 .
19 Co 6h 22 Co 6h 8.48 .
19 Co 6h 23 Co 6h 8.14 .
19 Co 6h 24 Co 6h 8.14 .
20 Co 6h 21 Co 6h 2.38 .
20 Co 6h 22 Co 6h 8.14 .
20 Co 6h 23 Co 6h 8.14 .
20 Co 6h 24 Co 6h 8.48 .
21 Co 6h 22 Co 6h 8.14 .
21 Co 6h 23 Co 6h 8.48 .
21 Co 6h 24 Co 6h 8.14 .
22 Co 6h 23 Co 6h 2.38 .
22 Co 6h 24 Co 6h 2.38 .
23 Co 6h 24 Co 6h 2.38 .
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) = (10, 10, 4) 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

Phys. Rev. Materials 2, 084410, (2018). DOI: 10.1103/PhysRevMaterials.2.084410
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