Material:

Y4Ga16Co3

ID:

MMD-1766

Explore database:

Compounds with the same formula: Y4Ga16Co3 (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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Y4Ga16Co3

The number of formula units per unit cell

1

The total number of atoms per unit cell

23

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

6.0426

b (Å)

6.0426

c (Å)

11.1239

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

406.164

Density (g/cm3)

6.738

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-503.4 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: Y4Ga16Co3

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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 4i 0.500000 0.000000 0.805191 0.00 . .
2 Y 4i 0.000000 0.500000 0.805191 0.00 . .
3 Y 4i 0.500000 0.000000 0.194809 0.00 . .
4 Y 4i 0.000000 0.500000 0.194809 0.00 . .
5 Ga 8r 0.250327 0.250327 0.614919 0.00 . .
6 Ga 8r 0.749673 0.749673 0.614919 0.00 . .
7 Ga 8r 0.749673 0.250327 0.614919 0.00 . .
8 Ga 8r 0.250327 0.749673 0.614919 0.00 . .
9 Ga 8r 0.749673 0.749673 0.385081 0.00 . .
10 Ga 8r 0.250327 0.250327 0.385081 0.00 . .
11 Ga 8r 0.250327 0.749673 0.385081 0.00 . .
12 Ga 8r 0.749673 0.250327 0.385081 0.00 . .
13 Ga 4j 0.280492 0.280492 0.000000 -0.00 . .
14 Ga 4j 0.719508 0.719508 0.000000 -0.00 . .
15 Ga 4j 0.719508 0.280492 0.000000 -0.00 . .
16 Ga 4j 0.280492 0.719508 0.000000 -0.00 . .
17 Ga 2h 0.500000 0.500000 0.801877 0.00 . .
18 Ga 2h 0.500000 0.500000 0.198123 0.00 . .
19 Ga 2g 0.000000 0.000000 0.780774 -0.00 . .
20 Ga 2g 0.000000 0.000000 0.219226 -0.00 . .
21 Co 2e 0.500000 0.000000 0.500000 -0.00 . .
22 Co 2e 0.000000 0.500000 0.500000 -0.00 . .
23 Co 1a 0.000000 0.000000 0.000000 0.00 . .
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 4.27 .
1 Y 4i 3 Y 4i 4.33 .
1 Y 4i 4 Y 4i 6.09 .
1 Y 4i 5 Ga 8r 3.01 .
1 Y 4i 6 Ga 8r 3.01 .
1 Y 4i 7 Ga 8r 3.01 .
1 Y 4i 8 Ga 8r 3.01 .
1 Y 4i 9 Ga 8r 5.14 .
1 Y 4i 10 Ga 8r 5.14 .
1 Y 4i 11 Ga 8r 5.14 .
1 Y 4i 12 Ga 8r 5.14 .
1 Y 4i 13 Ga 4j 3.05 .
1 Y 4i 14 Ga 4j 3.05 .
1 Y 4i 15 Ga 4j 3.05 .
1 Y 4i 16 Ga 4j 3.05 .
1 Y 4i 17 Ga 2h 3.02 .
1 Y 4i 18 Ga 2h 5.31 .
1 Y 4i 19 Ga 2g 3.03 .
1 Y 4i 20 Ga 2g 5.51 .
1 Y 4i 21 Co 2e 3.39 .
1 Y 4i 22 Co 2e 5.46 .
1 Y 4i 23 Co 1a 3.72 .
2 Y 4i 3 Y 4i 6.09 .
2 Y 4i 4 Y 4i 4.33 .
2 Y 4i 5 Ga 8r 3.01 .
2 Y 4i 6 Ga 8r 3.01 .
2 Y 4i 7 Ga 8r 3.01 .
2 Y 4i 8 Ga 8r 3.01 .
2 Y 4i 9 Ga 8r 5.14 .
2 Y 4i 10 Ga 8r 5.14 .
2 Y 4i 11 Ga 8r 5.14 .
2 Y 4i 12 Ga 8r 5.14 .
2 Y 4i 13 Ga 4j 3.05 .
2 Y 4i 14 Ga 4j 3.05 .
2 Y 4i 15 Ga 4j 3.05 .
2 Y 4i 16 Ga 4j 3.05 .
2 Y 4i 17 Ga 2h 3.02 .
2 Y 4i 18 Ga 2h 5.31 .
2 Y 4i 19 Ga 2g 3.03 .
2 Y 4i 20 Ga 2g 5.51 .
2 Y 4i 21 Co 2e 5.46 .
2 Y 4i 22 Co 2e 3.39 .
2 Y 4i 23 Co 1a 3.72 .
3 Y 4i 4 Y 4i 4.27 .
3 Y 4i 5 Ga 8r 5.14 .
3 Y 4i 6 Ga 8r 5.14 .
3 Y 4i 7 Ga 8r 5.14 .
3 Y 4i 8 Ga 8r 5.14 .
3 Y 4i 9 Ga 8r 3.01 .
3 Y 4i 10 Ga 8r 3.01 .
3 Y 4i 11 Ga 8r 3.01 .
3 Y 4i 12 Ga 8r 3.01 .
3 Y 4i 13 Ga 4j 3.05 .
3 Y 4i 14 Ga 4j 3.05 .
3 Y 4i 15 Ga 4j 3.05 .
3 Y 4i 16 Ga 4j 3.05 .
3 Y 4i 17 Ga 2h 5.31 .
3 Y 4i 18 Ga 2h 3.02 .
3 Y 4i 19 Ga 2g 5.51 .
3 Y 4i 20 Ga 2g 3.03 .
3 Y 4i 21 Co 2e 3.39 .
3 Y 4i 22 Co 2e 5.46 .
3 Y 4i 23 Co 1a 3.72 .
4 Y 4i 5 Ga 8r 5.14 .
4 Y 4i 6 Ga 8r 5.14 .
4 Y 4i 7 Ga 8r 5.14 .
4 Y 4i 8 Ga 8r 5.14 .
4 Y 4i 9 Ga 8r 3.01 .
4 Y 4i 10 Ga 8r 3.01 .
4 Y 4i 11 Ga 8r 3.01 .
4 Y 4i 12 Ga 8r 3.01 .
4 Y 4i 13 Ga 4j 3.05 .
4 Y 4i 14 Ga 4j 3.05 .
4 Y 4i 15 Ga 4j 3.05 .
4 Y 4i 16 Ga 4j 3.05 .
4 Y 4i 17 Ga 2h 5.31 .
4 Y 4i 18 Ga 2h 3.02 .
4 Y 4i 19 Ga 2g 5.51 .
4 Y 4i 20 Ga 2g 3.03 .
4 Y 4i 21 Co 2e 5.46 .
4 Y 4i 22 Co 2e 3.39 .
4 Y 4i 23 Co 1a 3.72 .
5 Ga 8r 6 Ga 8r 4.27 .
5 Ga 8r 7 Ga 8r 3.02 .
5 Ga 8r 8 Ga 8r 3.02 .
5 Ga 8r 9 Ga 8r 4.97 .
5 Ga 8r 10 Ga 8r 2.56 .
5 Ga 8r 11 Ga 8r 3.95 .
5 Ga 8r 12 Ga 8r 3.95 .
5 Ga 8r 13 Ga 4j 4.29 .
5 Ga 8r 14 Ga 4j 5.87 .
5 Ga 8r 15 Ga 4j 5.14 .
5 Ga 8r 16 Ga 4j 5.14 .
5 Ga 8r 17 Ga 2h 2.98 .
5 Ga 8r 18 Ga 2h 5.10 .
5 Ga 8r 19 Ga 2g 2.82 .
5 Ga 8r 20 Ga 2g 4.89 .
5 Ga 8r 21 Co 2e 2.49 .
5 Ga 8r 22 Co 2e 2.49 .
5 Ga 8r 23 Co 1a 4.79 .
6 Ga 8r 7 Ga 8r 3.02 .
6 Ga 8r 8 Ga 8r 3.02 .
6 Ga 8r 9 Ga 8r 2.56 .
6 Ga 8r 10 Ga 8r 4.97 .
6 Ga 8r 11 Ga 8r 3.95 .
6 Ga 8r 12 Ga 8r 3.95 .
6 Ga 8r 13 Ga 4j 5.87 .
6 Ga 8r 14 Ga 4j 4.29 .
6 Ga 8r 15 Ga 4j 5.14 .
6 Ga 8r 16 Ga 4j 5.14 .
6 Ga 8r 17 Ga 2h 2.98 .
6 Ga 8r 18 Ga 2h 5.10 .
6 Ga 8r 19 Ga 2g 2.82 .
6 Ga 8r 20 Ga 2g 4.89 .
6 Ga 8r 21 Co 2e 2.49 .
6 Ga 8r 22 Co 2e 2.49 .
6 Ga 8r 23 Co 1a 4.79 .
7 Ga 8r 8 Ga 8r 4.27 .
7 Ga 8r 9 Ga 8r 3.95 .
7 Ga 8r 10 Ga 8r 3.95 .
7 Ga 8r 11 Ga 8r 4.97 .
7 Ga 8r 12 Ga 8r 2.56 .
7 Ga 8r 13 Ga 4j 5.14 .
7 Ga 8r 14 Ga 4j 5.14 .
7 Ga 8r 15 Ga 4j 4.29 .
7 Ga 8r 16 Ga 4j 5.87 .
7 Ga 8r 17 Ga 2h 2.98 .
7 Ga 8r 18 Ga 2h 5.10 .
7 Ga 8r 19 Ga 2g 2.82 .
7 Ga 8r 20 Ga 2g 4.89 .
7 Ga 8r 21 Co 2e 2.49 .
7 Ga 8r 22 Co 2e 2.49 .
7 Ga 8r 23 Co 1a 4.79 .
8 Ga 8r 9 Ga 8r 3.95 .
8 Ga 8r 10 Ga 8r 3.95 .
8 Ga 8r 11 Ga 8r 2.56 .
8 Ga 8r 12 Ga 8r 4.97 .
8 Ga 8r 13 Ga 4j 5.14 .
8 Ga 8r 14 Ga 4j 5.14 .
8 Ga 8r 15 Ga 4j 5.87 .
8 Ga 8r 16 Ga 4j 4.29 .
8 Ga 8r 17 Ga 2h 2.98 .
8 Ga 8r 18 Ga 2h 5.10 .
8 Ga 8r 19 Ga 2g 2.82 .
8 Ga 8r 20 Ga 2g 4.89 .
8 Ga 8r 21 Co 2e 2.49 .
8 Ga 8r 22 Co 2e 2.49 .
8 Ga 8r 23 Co 1a 4.79 .
9 Ga 8r 10 Ga 8r 4.27 .
9 Ga 8r 11 Ga 8r 3.02 .
9 Ga 8r 12 Ga 8r 3.02 .
9 Ga 8r 13 Ga 4j 5.87 .
9 Ga 8r 14 Ga 4j 4.29 .
9 Ga 8r 15 Ga 4j 5.14 .
9 Ga 8r 16 Ga 4j 5.14 .
9 Ga 8r 17 Ga 2h 5.10 .
9 Ga 8r 18 Ga 2h 2.98 .
9 Ga 8r 19 Ga 2g 4.89 .
9 Ga 8r 20 Ga 2g 2.82 .
9 Ga 8r 21 Co 2e 2.49 .
9 Ga 8r 22 Co 2e 2.49 .
9 Ga 8r 23 Co 1a 4.79 .
10 Ga 8r 11 Ga 8r 3.02 .
10 Ga 8r 12 Ga 8r 3.02 .
10 Ga 8r 13 Ga 4j 4.29 .
10 Ga 8r 14 Ga 4j 5.87 .
10 Ga 8r 15 Ga 4j 5.14 .
10 Ga 8r 16 Ga 4j 5.14 .
10 Ga 8r 17 Ga 2h 5.10 .
10 Ga 8r 18 Ga 2h 2.98 .
10 Ga 8r 19 Ga 2g 4.89 .
10 Ga 8r 20 Ga 2g 2.82 .
10 Ga 8r 21 Co 2e 2.49 .
10 Ga 8r 22 Co 2e 2.49 .
10 Ga 8r 23 Co 1a 4.79 .
11 Ga 8r 12 Ga 8r 4.27 .
11 Ga 8r 13 Ga 4j 5.14 .
11 Ga 8r 14 Ga 4j 5.14 .
11 Ga 8r 15 Ga 4j 5.87 .
11 Ga 8r 16 Ga 4j 4.29 .
11 Ga 8r 17 Ga 2h 5.10 .
11 Ga 8r 18 Ga 2h 2.98 .
11 Ga 8r 19 Ga 2g 4.89 .
11 Ga 8r 20 Ga 2g 2.82 .
11 Ga 8r 21 Co 2e 2.49 .
11 Ga 8r 22 Co 2e 2.49 .
11 Ga 8r 23 Co 1a 4.79 .
12 Ga 8r 13 Ga 4j 5.14 .
12 Ga 8r 14 Ga 4j 5.14 .
12 Ga 8r 15 Ga 4j 4.29 .
12 Ga 8r 16 Ga 4j 5.87 .
12 Ga 8r 17 Ga 2h 5.10 .
12 Ga 8r 18 Ga 2h 2.98 .
12 Ga 8r 19 Ga 2g 4.89 .
12 Ga 8r 20 Ga 2g 2.82 .
12 Ga 8r 21 Co 2e 2.49 .
12 Ga 8r 22 Co 2e 2.49 .
12 Ga 8r 23 Co 1a 4.79 .
13 Ga 4j 14 Ga 4j 3.75 .
13 Ga 4j 15 Ga 4j 2.65 .
13 Ga 4j 16 Ga 4j 2.65 .
13 Ga 4j 17 Ga 2h 2.89 .
13 Ga 4j 18 Ga 2h 2.89 .
13 Ga 4j 19 Ga 2g 3.42 .
13 Ga 4j 20 Ga 2g 3.42 .
13 Ga 4j 21 Co 2e 5.96 .
13 Ga 4j 22 Co 2e 5.96 .
13 Ga 4j 23 Co 1a 2.40 .
14 Ga 4j 15 Ga 4j 2.65 .
14 Ga 4j 16 Ga 4j 2.65 .
14 Ga 4j 17 Ga 2h 2.89 .
14 Ga 4j 18 Ga 2h 2.89 .
14 Ga 4j 19 Ga 2g 3.42 .
14 Ga 4j 20 Ga 2g 3.42 .
14 Ga 4j 21 Co 2e 5.96 .
14 Ga 4j 22 Co 2e 5.96 .
14 Ga 4j 23 Co 1a 2.40 .
15 Ga 4j 16 Ga 4j 3.75 .
15 Ga 4j 17 Ga 2h 2.89 .
15 Ga 4j 18 Ga 2h 2.89 .
15 Ga 4j 19 Ga 2g 3.42 .
15 Ga 4j 20 Ga 2g 3.42 .
15 Ga 4j 21 Co 2e 5.96 .
15 Ga 4j 22 Co 2e 5.96 .
15 Ga 4j 23 Co 1a 2.40 .
16 Ga 4j 17 Ga 2h 2.89 .
16 Ga 4j 18 Ga 2h 2.89 .
16 Ga 4j 19 Ga 2g 3.42 .
16 Ga 4j 20 Ga 2g 3.42 .
16 Ga 4j 21 Co 2e 5.96 .
16 Ga 4j 22 Co 2e 5.96 .
16 Ga 4j 23 Co 1a 2.40 .
17 Ga 2h 18 Ga 2h 4.41 .
17 Ga 2h 19 Ga 2g 4.28 .
17 Ga 2h 20 Ga 2g 6.31 .
17 Ga 2h 21 Co 2e 4.52 .
17 Ga 2h 22 Co 2e 4.52 .
17 Ga 2h 23 Co 1a 4.81 .
18 Ga 2h 19 Ga 2g 6.31 .
18 Ga 2h 20 Ga 2g 4.28 .
18 Ga 2h 21 Co 2e 4.52 .
18 Ga 2h 22 Co 2e 4.52 .
18 Ga 2h 23 Co 1a 4.81 .
19 Ga 2g 20 Ga 2g 4.88 .
19 Ga 2g 21 Co 2e 4.35 .
19 Ga 2g 22 Co 2e 4.35 .
19 Ga 2g 23 Co 1a 2.44 .
20 Ga 2g 21 Co 2e 4.35 .
20 Ga 2g 22 Co 2e 4.35 .
20 Ga 2g 23 Co 1a 2.44 .
21 Co 2e 22 Co 2e 4.27 .
21 Co 2e 23 Co 1a 6.33 .
22 Co 2e 23 Co 1a 6.33 .
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-1191866
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