Material:

Ga3SiNi4

ID:

MMD-3286

Explore database:

Compounds with the same formula: Ga3SiNi4 (1 entry found)
Compounds with the same elements: Ga-Si-Ni (2 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

trigonal

Space group number

146

Hermann-Mauguin

R3

Hall

R 3

Point group

3

Structure data:

Normalized formula

Ga3SiNi4

The number of formula units per unit cell

3

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.5714

b (Å)

6.5714

c (Å)

7.8565

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

293.813

Density (g/cm3)

8.003

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-418.0 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Ga3SiNi4

1 entry found

Compounds with the same elements: Ga-Si-Ni

2 entries found

Binary compounds in Ga-Si system

No entries found

Binary compounds in Ga-Ni system

13 entries found

Binary compounds in Si-Ni system

11 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 Ga 9b 0.106385 0.397990 0.051069 -0.00 . .
2 Ga 9b 0.935343 0.375061 0.717736 -0.00 . .
3 Ga 9b 0.624939 0.560281 0.717736 -0.00 . .
4 Ga 9b 0.773052 0.731324 0.384402 -0.00 . .
5 Ga 9b 0.602010 0.708395 0.051069 -0.00 . .
6 Ga 9b 0.291605 0.893615 0.051069 -0.00 . .
7 Ga 9b 0.439719 0.064657 0.717736 -0.00 . .
8 Ga 9b 0.268676 0.041728 0.384402 -0.00 . .
9 Ga 9b 0.958272 0.226948 0.384402 -0.00 . .
10 Si 3a 0.000000 0.000000 0.841461 -0.00 . .
11 Si 3a 0.666667 0.333333 0.174794 -0.00 . .
12 Si 3a 0.333333 0.666667 0.508127 -0.00 . .
13 Ni 3a 0.333333 0.666667 0.801210 0.00 . .
14 Ni 3a 0.233658 0.263690 0.623596 0.00 . .
15 Ni 3a 0.402977 0.303302 0.956929 0.00 . .
16 Ni 9b 0.696698 0.099675 0.956929 0.00 . .
17 Ni 9b 0.000000 0.000000 0.134544 0.00 . .
18 Ni 9b 0.900325 0.597023 0.956929 0.00 . .
19 Ni 9b 0.069644 0.636635 0.290263 0.00 . .
20 Ni 9b 0.363365 0.433008 0.290263 0.00 . .
21 Ni 9b 0.666667 0.333333 0.467877 0.00 . .
22 Ni 9b 0.566992 0.930356 0.290263 0.00 . .
23 Ni 9b 0.736310 0.969969 0.623596 0.00 . .
24 Ni 9b 0.030031 0.766342 0.623596 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 Ga 9b 2 Ga 9b 2.82 .
1 Ga 9b 3 Ga 9b 4.00 .
1 Ga 9b 4 Ga 9b 4.61 .
1 Ga 9b 5 Ga 9b 2.85 .
1 Ga 9b 6 Ga 9b 2.85 .
1 Ga 9b 7 Ga 9b 4.61 .
1 Ga 9b 8 Ga 9b 4.00 .
1 Ga 9b 9 Ga 9b 2.82 .
1 Ga 9b 10 Si 3a 2.87 .
1 Ga 9b 11 Si 3a 2.87 .
1 Ga 9b 12 Si 3a 3.95 .
1 Ga 9b 13 Ni 3a 2.56 .
1 Ga 9b 14 Ni 3a 3.67 .
1 Ga 9b 15 Ni 3a 2.44 .
1 Ga 9b 16 Ni 9b 2.52 .
1 Ga 9b 17 Ni 9b 2.44 .
1 Ga 9b 18 Ni 9b 2.42 .
1 Ga 9b 19 Ni 9b 2.54 .
1 Ga 9b 20 Ni 9b 2.46 .
1 Ga 9b 21 Ni 9b 4.25 .
1 Ga 9b 22 Ni 9b 3.79 .
1 Ga 9b 23 Ni 9b 4.27 .
1 Ga 9b 24 Ni 9b 4.31 .
2 Ga 9b 3 Ga 9b 2.85 .
2 Ga 9b 4 Ga 9b 4.00 .
2 Ga 9b 5 Ga 9b 4.61 .
2 Ga 9b 6 Ga 9b 4.00 .
2 Ga 9b 7 Ga 9b 2.85 .
2 Ga 9b 8 Ga 9b 4.61 .
2 Ga 9b 9 Ga 9b 2.82 .
2 Ga 9b 10 Si 3a 2.87 .
2 Ga 9b 11 Si 3a 3.95 .
2 Ga 9b 12 Si 3a 2.87 .
2 Ga 9b 13 Ni 3a 2.44 .
2 Ga 9b 14 Ni 3a 2.52 .
2 Ga 9b 15 Ni 3a 3.79 .
2 Ga 9b 16 Ni 9b 2.54 .
2 Ga 9b 17 Ni 9b 4.25 .
2 Ga 9b 18 Ni 9b 2.46 .
2 Ga 9b 19 Ni 9b 3.67 .
2 Ga 9b 20 Ni 9b 4.27 .
2 Ga 9b 21 Ni 9b 2.56 .
2 Ga 9b 22 Ni 9b 4.31 .
2 Ga 9b 23 Ni 9b 2.42 .
2 Ga 9b 24 Ni 9b 2.44 .
3 Ga 9b 4 Ga 9b 2.82 .
3 Ga 9b 5 Ga 9b 2.82 .
3 Ga 9b 6 Ga 9b 4.61 .
3 Ga 9b 7 Ga 9b 2.85 .
3 Ga 9b 8 Ga 9b 4.00 .
3 Ga 9b 9 Ga 9b 4.61 .
3 Ga 9b 10 Si 3a 2.87 .
3 Ga 9b 11 Si 3a 3.95 .
3 Ga 9b 12 Si 3a 2.87 .
3 Ga 9b 13 Ni 3a 2.44 .
3 Ga 9b 14 Ni 3a 2.44 .
3 Ga 9b 15 Ni 3a 2.46 .
3 Ga 9b 16 Ni 9b 3.79 .
3 Ga 9b 17 Ni 9b 4.25 .
3 Ga 9b 18 Ni 9b 2.54 .
3 Ga 9b 19 Ni 9b 4.31 .
3 Ga 9b 20 Ni 9b 3.67 .
3 Ga 9b 21 Ni 9b 2.56 .
3 Ga 9b 22 Ni 9b 4.27 .
3 Ga 9b 23 Ni 9b 2.52 .
3 Ga 9b 24 Ni 9b 2.42 .
4 Ga 9b 5 Ga 9b 2.82 .
4 Ga 9b 6 Ga 9b 4.00 .
4 Ga 9b 7 Ga 9b 4.61 .
4 Ga 9b 8 Ga 9b 2.85 .
4 Ga 9b 9 Ga 9b 2.85 .
4 Ga 9b 10 Si 3a 3.95 .
4 Ga 9b 11 Si 3a 2.87 .
4 Ga 9b 12 Si 3a 2.87 .
4 Ga 9b 13 Ni 3a 4.25 .
4 Ga 9b 14 Ni 3a 3.79 .
4 Ga 9b 15 Ni 3a 4.27 .
4 Ga 9b 16 Ni 9b 4.31 .
4 Ga 9b 17 Ni 9b 2.56 .
4 Ga 9b 18 Ni 9b 3.67 .
4 Ga 9b 19 Ni 9b 2.44 .
4 Ga 9b 20 Ni 9b 2.52 .
4 Ga 9b 21 Ni 9b 2.44 .
4 Ga 9b 22 Ni 9b 2.42 .
4 Ga 9b 23 Ni 9b 2.54 .
4 Ga 9b 24 Ni 9b 2.46 .
5 Ga 9b 6 Ga 9b 2.85 .
5 Ga 9b 7 Ga 9b 4.00 .
5 Ga 9b 8 Ga 9b 4.61 .
5 Ga 9b 9 Ga 9b 4.00 .
5 Ga 9b 10 Si 3a 2.87 .
5 Ga 9b 11 Si 3a 2.87 .
5 Ga 9b 12 Si 3a 3.95 .
5 Ga 9b 13 Ni 3a 2.56 .
5 Ga 9b 14 Ni 3a 4.31 .
5 Ga 9b 15 Ni 3a 2.42 .
5 Ga 9b 16 Ni 9b 2.44 .
5 Ga 9b 17 Ni 9b 2.44 .
5 Ga 9b 18 Ni 9b 2.52 .
5 Ga 9b 19 Ni 9b 3.79 .
5 Ga 9b 20 Ni 9b 2.54 .
5 Ga 9b 21 Ni 9b 4.25 .
5 Ga 9b 22 Ni 9b 2.46 .
5 Ga 9b 23 Ni 9b 3.67 .
5 Ga 9b 24 Ni 9b 4.27 .
6 Ga 9b 7 Ga 9b 2.82 .
6 Ga 9b 8 Ga 9b 2.82 .
6 Ga 9b 9 Ga 9b 4.61 .
6 Ga 9b 10 Si 3a 2.87 .
6 Ga 9b 11 Si 3a 2.87 .
6 Ga 9b 12 Si 3a 3.95 .
6 Ga 9b 13 Ni 3a 2.56 .
6 Ga 9b 14 Ni 3a 4.27 .
6 Ga 9b 15 Ni 3a 2.52 .
6 Ga 9b 16 Ni 9b 2.42 .
6 Ga 9b 17 Ni 9b 2.44 .
6 Ga 9b 18 Ni 9b 2.44 .
6 Ga 9b 19 Ni 9b 2.46 .
6 Ga 9b 20 Ni 9b 3.79 .
6 Ga 9b 21 Ni 9b 4.25 .
6 Ga 9b 22 Ni 9b 2.54 .
6 Ga 9b 23 Ni 9b 4.31 .
6 Ga 9b 24 Ni 9b 3.67 .
7 Ga 9b 8 Ga 9b 2.82 .
7 Ga 9b 9 Ga 9b 4.00 .
7 Ga 9b 10 Si 3a 2.87 .
7 Ga 9b 11 Si 3a 3.95 .
7 Ga 9b 12 Si 3a 2.87 .
7 Ga 9b 13 Ni 3a 2.44 .
7 Ga 9b 14 Ni 3a 2.42 .
7 Ga 9b 15 Ni 3a 2.54 .
7 Ga 9b 16 Ni 9b 2.46 .
7 Ga 9b 17 Ni 9b 4.25 .
7 Ga 9b 18 Ni 9b 3.79 .
7 Ga 9b 19 Ni 9b 4.27 .
7 Ga 9b 20 Ni 9b 4.31 .
7 Ga 9b 21 Ni 9b 2.56 .
7 Ga 9b 22 Ni 9b 3.67 .
7 Ga 9b 23 Ni 9b 2.44 .
7 Ga 9b 24 Ni 9b 2.52 .
8 Ga 9b 9 Ga 9b 2.85 .
8 Ga 9b 10 Si 3a 3.95 .
8 Ga 9b 11 Si 3a 2.87 .
8 Ga 9b 12 Si 3a 2.87 .
8 Ga 9b 13 Ni 3a 4.25 .
8 Ga 9b 14 Ni 3a 2.46 .
8 Ga 9b 15 Ni 3a 3.67 .
8 Ga 9b 16 Ni 9b 4.27 .
8 Ga 9b 17 Ni 9b 2.56 .
8 Ga 9b 18 Ni 9b 4.31 .
8 Ga 9b 19 Ni 9b 2.42 .
8 Ga 9b 20 Ni 9b 2.44 .
8 Ga 9b 21 Ni 9b 2.44 .
8 Ga 9b 22 Ni 9b 2.52 .
8 Ga 9b 23 Ni 9b 3.79 .
8 Ga 9b 24 Ni 9b 2.54 .
9 Ga 9b 10 Si 3a 3.95 .
9 Ga 9b 11 Si 3a 2.87 .
9 Ga 9b 12 Si 3a 2.87 .
9 Ga 9b 13 Ni 3a 4.25 .
9 Ga 9b 14 Ni 3a 2.54 .
9 Ga 9b 15 Ni 3a 4.31 .
9 Ga 9b 16 Ni 9b 3.67 .
9 Ga 9b 17 Ni 9b 2.56 .
9 Ga 9b 18 Ni 9b 4.27 .
9 Ga 9b 19 Ni 9b 2.52 .
9 Ga 9b 20 Ni 9b 2.42 .
9 Ga 9b 21 Ni 9b 2.44 .
9 Ga 9b 22 Ni 9b 2.44 .
9 Ga 9b 23 Ni 9b 2.46 .
9 Ga 9b 24 Ni 9b 3.79 .
10 Si 3a 11 Si 3a 4.61 .
10 Si 3a 12 Si 3a 4.61 .
10 Si 3a 13 Ni 3a 3.81 .
10 Si 3a 14 Ni 3a 2.37 .
10 Si 3a 15 Ni 3a 2.56 .
10 Si 3a 16 Ni 9b 2.56 .
10 Si 3a 17 Ni 9b 2.30 .
10 Si 3a 18 Ni 9b 2.56 .
10 Si 3a 19 Ni 9b 4.41 .
10 Si 3a 20 Ni 9b 4.41 .
10 Si 3a 21 Ni 9b 4.80 .
10 Si 3a 22 Ni 9b 4.41 .
10 Si 3a 23 Ni 9b 2.37 .
10 Si 3a 24 Ni 9b 2.37 .
11 Si 3a 12 Si 3a 4.61 .
11 Si 3a 13 Ni 3a 4.80 .
11 Si 3a 14 Ni 3a 4.41 .
11 Si 3a 15 Ni 3a 2.37 .
11 Si 3a 16 Ni 9b 2.37 .
11 Si 3a 17 Ni 9b 3.81 .
11 Si 3a 18 Ni 9b 2.37 .
11 Si 3a 19 Ni 9b 2.56 .
11 Si 3a 20 Ni 9b 2.56 .
11 Si 3a 21 Ni 9b 2.30 .
11 Si 3a 22 Ni 9b 2.56 .
11 Si 3a 23 Ni 9b 4.41 .
11 Si 3a 24 Ni 9b 4.41 .
12 Si 3a 13 Ni 3a 2.30 .
12 Si 3a 14 Ni 3a 2.56 .
12 Si 3a 15 Ni 3a 4.41 .
12 Si 3a 16 Ni 9b 4.41 .
12 Si 3a 17 Ni 9b 4.80 .
12 Si 3a 18 Ni 9b 4.41 .
12 Si 3a 19 Ni 9b 2.37 .
12 Si 3a 20 Ni 9b 2.37 .
12 Si 3a 21 Ni 9b 3.81 .
12 Si 3a 22 Ni 9b 2.37 .
12 Si 3a 23 Ni 9b 2.56 .
12 Si 3a 24 Ni 9b 2.56 .
13 Ni 3a 14 Ni 3a 2.77 .
13 Ni 3a 15 Ni 3a 2.92 .
13 Ni 3a 16 Ni 9b 2.92 .
13 Ni 3a 17 Ni 9b 4.61 .
13 Ni 3a 18 Ni 9b 2.92 .
13 Ni 3a 19 Ni 9b 4.18 .
13 Ni 3a 20 Ni 9b 4.18 .
13 Ni 3a 21 Ni 9b 4.61 .
13 Ni 3a 22 Ni 9b 4.18 .
13 Ni 3a 23 Ni 9b 2.77 .
13 Ni 3a 24 Ni 9b 2.77 .
14 Ni 3a 15 Ni 3a 2.81 .
14 Ni 3a 16 Ni 9b 4.08 .
14 Ni 3a 17 Ni 9b 4.18 .
14 Ni 3a 18 Ni 9b 4.61 .
14 Ni 3a 19 Ni 9b 4.08 .
14 Ni 3a 20 Ni 9b 2.81 .
14 Ni 3a 21 Ni 9b 2.92 .
14 Ni 3a 22 Ni 9b 4.61 .
14 Ni 3a 23 Ni 9b 2.85 .
14 Ni 3a 24 Ni 9b 2.85 .
15 Ni 3a 16 Ni 9b 2.85 .
15 Ni 3a 17 Ni 9b 2.77 .
15 Ni 3a 18 Ni 9b 2.85 .
15 Ni 3a 19 Ni 9b 4.61 .
15 Ni 3a 20 Ni 9b 2.81 .
15 Ni 3a 21 Ni 9b 4.18 .
15 Ni 3a 22 Ni 9b 4.08 .
15 Ni 3a 23 Ni 9b 4.61 .
15 Ni 3a 24 Ni 9b 4.08 .
16 Ni 9b 17 Ni 9b 2.77 .
16 Ni 9b 18 Ni 9b 2.85 .
16 Ni 9b 19 Ni 9b 4.08 .
16 Ni 9b 20 Ni 9b 4.61 .
16 Ni 9b 21 Ni 9b 4.18 .
16 Ni 9b 22 Ni 9b 2.81 .
16 Ni 9b 23 Ni 9b 2.81 .
16 Ni 9b 24 Ni 9b 4.61 .
17 Ni 9b 18 Ni 9b 2.77 .
17 Ni 9b 19 Ni 9b 2.92 .
17 Ni 9b 20 Ni 9b 2.92 .
17 Ni 9b 21 Ni 9b 4.61 .
17 Ni 9b 22 Ni 9b 2.92 .
17 Ni 9b 23 Ni 9b 4.18 .
17 Ni 9b 24 Ni 9b 4.18 .
18 Ni 9b 19 Ni 9b 2.81 .
18 Ni 9b 20 Ni 9b 4.08 .
18 Ni 9b 21 Ni 9b 4.18 .
18 Ni 9b 22 Ni 9b 4.61 .
18 Ni 9b 23 Ni 9b 4.08 .
18 Ni 9b 24 Ni 9b 2.81 .
19 Ni 9b 20 Ni 9b 2.85 .
19 Ni 9b 21 Ni 9b 2.77 .
19 Ni 9b 22 Ni 9b 2.85 .
19 Ni 9b 23 Ni 9b 4.61 .
19 Ni 9b 24 Ni 9b 2.81 .
20 Ni 9b 21 Ni 9b 2.77 .
20 Ni 9b 22 Ni 9b 2.85 .
20 Ni 9b 23 Ni 9b 4.08 .
20 Ni 9b 24 Ni 9b 4.61 .
21 Ni 9b 22 Ni 9b 2.77 .
21 Ni 9b 23 Ni 9b 2.92 .
21 Ni 9b 24 Ni 9b 2.92 .
22 Ni 9b 23 Ni 9b 2.81 .
22 Ni 9b 24 Ni 9b 4.08 .
23 Ni 9b 24 Ni 9b 2.85 .
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-1224819
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