Material:

Y4GaCo4

ID:

MMD-1970

Explore database:

Compounds with the same formula: Y4GaCo4 (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Y4GaCo4

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

5

Structure search

MP

Lattice parameters:

a (Å)

10.1721

b (Å)

4.0715

c (Å)

8.9263

α (deg.)

90.000

β (deg.)

110.401

γ (deg.)

90.000

Volume (Å3)

346.507

Density (g/cm3)

6.336

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-301.4 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: Y4GaCo4

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

1.46 μB/cell

Averaged magnetic moment

0.08 μB/atom

Magnetic polarization, Js = μ0Ms

0.05 T (= 39.8 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 Y 4i 0.745305 0.000000 0.339294 -0.03 . .
2 Y 4i 0.254695 0.000000 0.660706 -0.03 . .
3 Y 4i 0.890452 0.500000 0.115686 -0.03 . .
4 Y 4i 0.109548 0.500000 0.884314 -0.03 . .
5 Y 4i 0.245305 0.500000 0.339294 -0.03 . .
6 Y 4i 0.754695 0.500000 0.660706 -0.03 . .
7 Y 4i 0.390452 0.000000 0.115686 -0.03 . .
8 Y 4i 0.609548 0.000000 0.884314 -0.03 . .
9 Ga 2d 0.000000 0.500000 0.500000 -0.01 . .
10 Ga 2d 0.500000 0.000000 0.500000 -0.01 . .
11 Co 4i 0.036962 0.000000 0.353928 0.20 . .
12 Co 4i 0.963038 0.000000 0.646072 0.20 . .
13 Co 4i 0.588981 0.500000 0.120739 0.34 . .
14 Co 4i 0.411019 0.500000 0.879261 0.34 . .
15 Co 4i 0.536962 0.500000 0.353928 0.20 . .
16 Co 4i 0.463038 0.500000 0.646072 0.20 . .
17 Co 4i 0.088981 0.000000 0.120739 0.34 . .
18 Co 4i 0.911019 0.000000 0.879261 0.34 . .
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 4i 2 Y 4i 4.97 .
1 Y 4i 3 Y 4i 3.52 .
1 Y 4i 4 Y 4i 5.38 .
1 Y 4i 5 Y 4i 5.48 .
1 Y 4i 6 Y 4i 3.49 .
1 Y 4i 7 Y 4i 3.46 .
1 Y 4i 8 Y 4i 3.81 .
1 Y 4i 9 Ga 2d 3.21 .
1 Y 4i 10 Ga 2d 3.28 .
1 Y 4i 11 Co 4i 2.92 .
1 Y 4i 12 Co 4i 2.86 .
1 Y 4i 13 Co 4i 2.88 .
1 Y 4i 14 Co 4i 4.78 .
1 Y 4i 15 Co 4i 2.97 .
1 Y 4i 16 Co 4i 5.04 .
1 Y 4i 17 Co 4i 4.56 .
1 Y 4i 18 Co 4i 4.52 .
2 Y 4i 3 Y 4i 5.38 .
2 Y 4i 4 Y 4i 3.52 .
2 Y 4i 5 Y 4i 3.49 .
2 Y 4i 6 Y 4i 5.48 .
2 Y 4i 7 Y 4i 3.81 .
2 Y 4i 8 Y 4i 3.46 .
2 Y 4i 9 Ga 2d 3.21 .
2 Y 4i 10 Ga 2d 3.28 .
2 Y 4i 11 Co 4i 2.86 .
2 Y 4i 12 Co 4i 2.92 .
2 Y 4i 13 Co 4i 4.78 .
2 Y 4i 14 Co 4i 2.88 .
2 Y 4i 15 Co 4i 5.04 .
2 Y 4i 16 Co 4i 2.97 .
2 Y 4i 17 Co 4i 4.52 .
2 Y 4i 18 Co 4i 4.56 .
3 Y 4i 4 Y 4i 3.53 .
3 Y 4i 5 Y 4i 3.46 .
3 Y 4i 6 Y 4i 3.81 .
3 Y 4i 7 Y 4i 5.48 .
3 Y 4i 8 Y 4i 3.53 .
3 Y 4i 9 Ga 2d 3.22 .
3 Y 4i 10 Ga 2d 5.91 .
3 Y 4i 11 Co 4i 2.95 .
3 Y 4i 12 Co 4i 4.94 .
3 Y 4i 13 Co 4i 3.08 .
3 Y 4i 14 Co 4i 4.59 .
3 Y 4i 15 Co 4i 4.77 .
3 Y 4i 16 Co 4i 4.88 .
3 Y 4i 17 Co 4i 2.86 .
3 Y 4i 18 Co 4i 2.99 .
4 Y 4i 5 Y 4i 3.81 .
4 Y 4i 6 Y 4i 3.46 .
4 Y 4i 7 Y 4i 3.53 .
4 Y 4i 8 Y 4i 5.48 .
4 Y 4i 9 Ga 2d 3.22 .
4 Y 4i 10 Ga 2d 5.91 .
4 Y 4i 11 Co 4i 4.94 .
4 Y 4i 12 Co 4i 2.95 .
4 Y 4i 13 Co 4i 4.59 .
4 Y 4i 14 Co 4i 3.08 .
4 Y 4i 15 Co 4i 4.88 .
4 Y 4i 16 Co 4i 4.77 .
4 Y 4i 17 Co 4i 2.99 .
4 Y 4i 18 Co 4i 2.86 .
5 Y 4i 6 Y 4i 4.97 .
5 Y 4i 7 Y 4i 3.52 .
5 Y 4i 8 Y 4i 5.38 .
5 Y 4i 9 Ga 2d 3.28 .
5 Y 4i 10 Ga 2d 3.21 .
5 Y 4i 11 Co 4i 2.97 .
5 Y 4i 12 Co 4i 5.04 .
5 Y 4i 13 Co 4i 4.56 .
5 Y 4i 14 Co 4i 4.52 .
5 Y 4i 15 Co 4i 2.92 .
5 Y 4i 16 Co 4i 2.86 .
5 Y 4i 17 Co 4i 2.88 .
5 Y 4i 18 Co 4i 4.78 .
6 Y 4i 7 Y 4i 5.38 .
6 Y 4i 8 Y 4i 3.52 .
6 Y 4i 9 Ga 2d 3.28 .
6 Y 4i 10 Ga 2d 3.21 .
6 Y 4i 11 Co 4i 5.04 .
6 Y 4i 12 Co 4i 2.97 .
6 Y 4i 13 Co 4i 4.52 .
6 Y 4i 14 Co 4i 4.56 .
6 Y 4i 15 Co 4i 2.86 .
6 Y 4i 16 Co 4i 2.92 .
6 Y 4i 17 Co 4i 4.78 .
6 Y 4i 18 Co 4i 2.88 .
7 Y 4i 8 Y 4i 3.53 .
7 Y 4i 9 Ga 2d 5.91 .
7 Y 4i 10 Ga 2d 3.22 .
7 Y 4i 11 Co 4i 4.77 .
7 Y 4i 12 Co 4i 4.88 .
7 Y 4i 13 Co 4i 2.86 .
7 Y 4i 14 Co 4i 2.99 .
7 Y 4i 15 Co 4i 2.95 .
7 Y 4i 16 Co 4i 4.94 .
7 Y 4i 17 Co 4i 3.08 .
7 Y 4i 18 Co 4i 4.59 .
8 Y 4i 9 Ga 2d 5.91 .
8 Y 4i 10 Ga 2d 3.22 .
8 Y 4i 11 Co 4i 4.88 .
8 Y 4i 12 Co 4i 4.77 .
8 Y 4i 13 Co 4i 2.99 .
8 Y 4i 14 Co 4i 2.86 .
8 Y 4i 15 Co 4i 4.94 .
8 Y 4i 16 Co 4i 2.95 .
8 Y 4i 17 Co 4i 4.59 .
8 Y 4i 18 Co 4i 3.08 .
9 Ga 2d 10 Ga 2d 5.48 .
9 Ga 2d 11 Co 4i 2.52 .
9 Ga 2d 12 Co 4i 2.52 .
9 Ga 2d 13 Co 4i 4.37 .
9 Ga 2d 14 Co 4i 4.37 .
9 Ga 2d 15 Co 4i 4.43 .
9 Ga 2d 16 Co 4i 4.43 .
9 Ga 2d 17 Co 4i 4.31 .
9 Ga 2d 18 Co 4i 4.31 .
10 Ga 2d 11 Co 4i 4.43 .
10 Ga 2d 12 Co 4i 4.43 .
10 Ga 2d 13 Co 4i 4.31 .
10 Ga 2d 14 Co 4i 4.31 .
10 Ga 2d 15 Co 4i 2.52 .
10 Ga 2d 16 Co 4i 2.52 .
10 Ga 2d 17 Co 4i 4.37 .
10 Ga 2d 18 Co 4i 4.37 .
11 Co 4i 12 Co 4i 2.96 .
11 Co 4i 13 Co 4i 4.76 .
11 Co 4i 14 Co 4i 5.31 .
11 Co 4i 15 Co 4i 5.48 .
11 Co 4i 16 Co 4i 4.67 .
11 Co 4i 17 Co 4i 2.32 .
11 Co 4i 18 Co 4i 3.98 .
12 Co 4i 13 Co 4i 5.31 .
12 Co 4i 14 Co 4i 4.76 .
12 Co 4i 15 Co 4i 4.67 .
12 Co 4i 16 Co 4i 5.48 .
12 Co 4i 17 Co 4i 3.98 .
12 Co 4i 18 Co 4i 2.32 .
13 Co 4i 14 Co 4i 2.28 .
13 Co 4i 15 Co 4i 2.32 .
13 Co 4i 16 Co 4i 3.98 .
13 Co 4i 17 Co 4i 5.48 .
13 Co 4i 18 Co 4i 4.94 .
14 Co 4i 15 Co 4i 3.98 .
14 Co 4i 16 Co 4i 2.32 .
14 Co 4i 17 Co 4i 4.94 .
14 Co 4i 18 Co 4i 5.48 .
15 Co 4i 16 Co 4i 2.96 .
15 Co 4i 17 Co 4i 4.76 .
15 Co 4i 18 Co 4i 5.31 .
16 Co 4i 17 Co 4i 5.31 .
16 Co 4i 18 Co 4i 4.76 .
17 Co 4i 18 Co 4i 2.28 .
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-21875
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