Material:

YGa2Co3

ID:

MMD-1983

Explore database:

Compounds with the same formula: YGa2Co3 (1 entry found)
Compounds with the same elements: Y-Ga-Co (10 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

191

Hermann-Mauguin

P6/mmm

Hall

-P 6 2

Point group

6/mmm

Structure data:

Normalized formula

YGa2Co3

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

9.0304

b (Å)

9.0304

c (Å)

3.8200

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

269.783

Density (g/cm3)

7.481

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-349.2 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: YGa2Co3

1 entry found

Compounds with the same elements: Y-Ga-Co

10 entries found

Binary compounds in Y-Ga system

No entries found

Binary compounds in Y-Co system

18 entries found

Binary compounds in Ga-Co system

5 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.26 μB/cell

Averaged magnetic moment

0.18 μB/atom

Magnetic polarization, Js = μ0Ms

0.14 T (= 111.4 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 Y 1a 0.000000 0.000000 0.000000 -0.04 . .
2 Y 2d 0.333333 0.666667 0.500000 -0.05 . .
3 Y 2d 0.666667 0.333333 0.500000 -0.05 . .
4 Ga 6k 0.318526 0.000000 0.500000 -0.01 . .
5 Ga 6k 0.318526 0.318526 0.500000 -0.01 . .
6 Ga 6k 0.000000 0.681474 0.500000 -0.01 . .
7 Ga 6k 0.000000 0.318526 0.500000 -0.01 . .
8 Ga 6k 0.681474 0.681474 0.500000 -0.01 . .
9 Ga 6k 0.681474 0.000000 0.500000 -0.01 . .
10 Co 3f 0.500000 0.000000 0.000000 0.85 . .
11 Co 3f 0.500000 0.500000 0.000000 0.85 . .
12 Co 3f 0.000000 0.500000 0.000000 0.85 . .
13 Co 6l 0.183875 0.367749 0.000000 0.23 . .
14 Co 6l 0.816125 0.183875 0.000000 0.23 . .
15 Co 6l 0.367749 0.183875 0.000000 0.23 . .
16 Co 6l 0.632251 0.816125 0.000000 0.23 . .
17 Co 6l 0.183875 0.816125 0.000000 0.23 . .
18 Co 6l 0.816125 0.632251 0.000000 0.23 . .
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 1a 2 Y 2d 5.55 .
1 Y 1a 3 Y 2d 5.55 .
1 Y 1a 4 Ga 6k 3.45 .
1 Y 1a 5 Ga 6k 3.45 .
1 Y 1a 6 Ga 6k 3.45 .
1 Y 1a 7 Ga 6k 3.45 .
1 Y 1a 8 Ga 6k 3.45 .
1 Y 1a 9 Ga 6k 3.45 .
1 Y 1a 10 Co 3f 4.52 .
1 Y 1a 11 Co 3f 4.52 .
1 Y 1a 12 Co 3f 4.52 .
1 Y 1a 13 Co 6l 2.88 .
1 Y 1a 14 Co 6l 2.88 .
1 Y 1a 15 Co 6l 2.88 .
1 Y 1a 16 Co 6l 2.88 .
1 Y 1a 17 Co 6l 2.88 .
1 Y 1a 18 Co 6l 2.88 .
2 Y 2d 3 Y 2d 5.21 .
2 Y 2d 4 Ga 6k 3.08 .
2 Y 2d 5 Ga 6k 3.08 .
2 Y 2d 6 Ga 6k 3.08 .
2 Y 2d 7 Ga 6k 3.08 .
2 Y 2d 8 Ga 6k 3.08 .
2 Y 2d 9 Ga 6k 3.08 .
2 Y 2d 10 Co 3f 3.23 .
2 Y 2d 11 Co 3f 3.23 .
2 Y 2d 12 Co 3f 3.23 .
2 Y 2d 13 Co 6l 3.02 .
2 Y 2d 14 Co 6l 4.91 .
2 Y 2d 15 Co 6l 4.91 .
2 Y 2d 16 Co 6l 3.02 .
2 Y 2d 17 Co 6l 3.02 .
2 Y 2d 18 Co 6l 4.91 .
3 Y 2d 4 Ga 6k 3.08 .
3 Y 2d 5 Ga 6k 3.08 .
3 Y 2d 6 Ga 6k 3.08 .
3 Y 2d 7 Ga 6k 3.08 .
3 Y 2d 8 Ga 6k 3.08 .
3 Y 2d 9 Ga 6k 3.08 .
3 Y 2d 10 Co 3f 3.23 .
3 Y 2d 11 Co 3f 3.23 .
3 Y 2d 12 Co 3f 3.23 .
3 Y 2d 13 Co 6l 4.91 .
3 Y 2d 14 Co 6l 3.02 .
3 Y 2d 15 Co 6l 3.02 .
3 Y 2d 16 Co 6l 4.91 .
3 Y 2d 17 Co 6l 4.91 .
3 Y 2d 18 Co 6l 3.02 .
4 Ga 6k 5 Ga 6k 2.88 .
4 Ga 6k 6 Ga 6k 2.88 .
4 Ga 6k 7 Ga 6k 4.98 .
4 Ga 6k 8 Ga 6k 4.98 .
4 Ga 6k 9 Ga 6k 3.28 .
4 Ga 6k 10 Co 3f 2.52 .
4 Ga 6k 11 Co 3f 4.40 .
4 Ga 6k 12 Co 3f 4.40 .
4 Ga 6k 13 Co 6l 4.49 .
4 Ga 6k 14 Co 6l 4.37 .
4 Ga 6k 15 Co 6l 2.42 .
4 Ga 6k 16 Co 6l 4.37 .
4 Ga 6k 17 Co 6l 2.42 .
4 Ga 6k 18 Co 6l 4.49 .
5 Ga 6k 6 Ga 6k 4.98 .
5 Ga 6k 7 Ga 6k 2.88 .
5 Ga 6k 8 Ga 6k 3.28 .
5 Ga 6k 9 Ga 6k 4.98 .
5 Ga 6k 10 Co 3f 4.40 .
5 Ga 6k 11 Co 3f 2.52 .
5 Ga 6k 12 Co 3f 4.40 .
5 Ga 6k 13 Co 6l 2.42 .
5 Ga 6k 14 Co 6l 4.49 .
5 Ga 6k 15 Co 6l 2.42 .
5 Ga 6k 16 Co 6l 4.37 .
5 Ga 6k 17 Co 6l 4.49 .
5 Ga 6k 18 Co 6l 4.37 .
6 Ga 6k 7 Ga 6k 3.28 .
6 Ga 6k 8 Ga 6k 2.88 .
6 Ga 6k 9 Ga 6k 4.98 .
6 Ga 6k 10 Co 3f 4.40 .
6 Ga 6k 11 Co 3f 4.40 .
6 Ga 6k 12 Co 3f 2.52 .
6 Ga 6k 13 Co 6l 4.37 .
6 Ga 6k 14 Co 6l 4.37 .
6 Ga 6k 15 Co 6l 4.49 .
6 Ga 6k 16 Co 6l 4.49 .
6 Ga 6k 17 Co 6l 2.42 .
6 Ga 6k 18 Co 6l 2.42 .
7 Ga 6k 8 Ga 6k 4.98 .
7 Ga 6k 9 Ga 6k 2.88 .
7 Ga 6k 10 Co 3f 4.40 .
7 Ga 6k 11 Co 3f 4.40 .
7 Ga 6k 12 Co 3f 2.52 .
7 Ga 6k 13 Co 6l 2.42 .
7 Ga 6k 14 Co 6l 2.42 .
7 Ga 6k 15 Co 6l 4.49 .
7 Ga 6k 16 Co 6l 4.49 .
7 Ga 6k 17 Co 6l 4.37 .
7 Ga 6k 18 Co 6l 4.37 .
8 Ga 6k 9 Ga 6k 2.88 .
8 Ga 6k 10 Co 3f 4.40 .
8 Ga 6k 11 Co 3f 2.52 .
8 Ga 6k 12 Co 3f 4.40 .
8 Ga 6k 13 Co 6l 4.37 .
8 Ga 6k 14 Co 6l 4.49 .
8 Ga 6k 15 Co 6l 4.37 .
8 Ga 6k 16 Co 6l 2.42 .
8 Ga 6k 17 Co 6l 4.49 .
8 Ga 6k 18 Co 6l 2.42 .
9 Ga 6k 10 Co 3f 2.52 .
9 Ga 6k 11 Co 3f 4.40 .
9 Ga 6k 12 Co 3f 4.40 .
9 Ga 6k 13 Co 6l 4.49 .
9 Ga 6k 14 Co 6l 2.42 .
9 Ga 6k 15 Co 6l 4.37 .
9 Ga 6k 16 Co 6l 2.42 .
9 Ga 6k 17 Co 6l 4.37 .
9 Ga 6k 18 Co 6l 4.49 .
10 Co 3f 11 Co 3f 4.52 .
10 Co 3f 12 Co 3f 4.52 .
10 Co 3f 13 Co 6l 4.94 .
10 Co 3f 14 Co 6l 2.48 .
10 Co 3f 15 Co 6l 2.48 .
10 Co 3f 16 Co 6l 2.48 .
10 Co 3f 17 Co 6l 2.48 .
10 Co 3f 18 Co 6l 4.94 .
11 Co 3f 12 Co 3f 4.52 .
11 Co 3f 13 Co 6l 2.48 .
11 Co 3f 14 Co 6l 4.94 .
11 Co 3f 15 Co 6l 2.48 .
11 Co 3f 16 Co 6l 2.48 .
11 Co 3f 17 Co 6l 4.94 .
11 Co 3f 18 Co 6l 2.48 .
12 Co 3f 13 Co 6l 2.48 .
12 Co 3f 14 Co 6l 2.48 .
12 Co 3f 15 Co 6l 4.94 .
12 Co 3f 16 Co 6l 4.94 .
12 Co 3f 17 Co 6l 2.48 .
12 Co 3f 18 Co 6l 2.48 .
13 Co 6l 14 Co 6l 2.88 .
13 Co 6l 15 Co 6l 2.88 .
13 Co 6l 16 Co 6l 4.05 .
13 Co 6l 17 Co 6l 4.05 .
13 Co 6l 18 Co 6l 4.97 .
14 Co 6l 15 Co 6l 4.05 .
14 Co 6l 16 Co 6l 2.88 .
14 Co 6l 17 Co 6l 4.97 .
14 Co 6l 18 Co 6l 4.05 .
15 Co 6l 16 Co 6l 4.97 .
15 Co 6l 17 Co 6l 2.88 .
15 Co 6l 18 Co 6l 4.05 .
16 Co 6l 17 Co 6l 4.05 .
16 Co 6l 18 Co 6l 2.88 .
17 Co 6l 18 Co 6l 2.88 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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

Materials Project: mp-30557
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