Material:

Ga5Ni

ID:

MMD-1470

Explore database:

Compounds with the same formula: Ga5Ni (1 entry found)
Compounds with the same elements: Ga-Ni (13 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

140

Hermann-Mauguin

I4/mcm

Hall

-I 4 2c

Point group

4/mmm

Structure data:

Normalized formula

Ga5Ni

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

3

Structure search

MP

Lattice parameters:

a (Å)

6.3594

b (Å)

6.3594

c (Å)

9.9061

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

400.624

Density (g/cm3)

6.753

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-166.8 meV/atom

Formation energy above hull

5.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ga5Ni

1 entry found

Compounds with the same elements: Ga-Ni

13 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 4c 0.500000 0.500000 0.500000 0.00 . .
2 Ga 4c 0.000000 0.000000 0.500000 0.00 . .
3 Ga 4c 0.149883 0.649883 0.356509 -0.00 . .
4 Ga 4c 0.850117 0.350117 0.356509 -0.00 . .
5 Ga 16l 0.350117 0.149883 0.356509 -0.00 . .
6 Ga 16l 0.649883 0.850117 0.356509 -0.00 . .
7 Ga 16l 0.350117 0.850117 0.143491 -0.00 . .
8 Ga 16l 0.649883 0.149883 0.143491 -0.00 . .
9 Ga 16l 0.149883 0.350117 0.143491 -0.00 . .
10 Ga 16l 0.850117 0.649883 0.143491 -0.00 . .
11 Ga 16l 0.000000 0.000000 0.000000 0.00 . .
12 Ga 16l 0.500000 0.500000 0.000000 0.00 . .
13 Ga 16l 0.649883 0.149883 0.856509 -0.00 . .
14 Ga 16l 0.350117 0.850117 0.856509 -0.00 . .
15 Ga 16l 0.850117 0.649883 0.856509 -0.00 . .
16 Ga 16l 0.149883 0.350117 0.856509 -0.00 . .
17 Ga 16l 0.850117 0.350117 0.643491 -0.00 . .
18 Ga 16l 0.149883 0.649883 0.643491 -0.00 . .
19 Ga 16l 0.649883 0.850117 0.643491 -0.00 . .
20 Ga 16l 0.350117 0.149883 0.643491 -0.00 . .
21 Ni 4a 0.500000 0.500000 0.250000 0.00 . .
22 Ni 4a 0.000000 0.000000 0.250000 0.00 . .
23 Ni 4a 0.000000 0.000000 0.750000 0.00 . .
24 Ni 4a 0.500000 0.500000 0.750000 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 4c 2 Ga 4c 4.50 .
1 Ga 4c 3 Ga 4c 2.81 .
1 Ga 4c 4 Ga 4c 2.81 .
1 Ga 4c 5 Ga 16l 2.81 .
1 Ga 4c 6 Ga 16l 2.81 .
1 Ga 4c 7 Ga 16l 4.28 .
1 Ga 4c 8 Ga 16l 4.28 .
1 Ga 4c 9 Ga 16l 4.28 .
1 Ga 4c 10 Ga 16l 4.28 .
1 Ga 4c 11 Ga 16l 6.69 .
1 Ga 4c 12 Ga 16l 4.95 .
1 Ga 4c 13 Ga 16l 4.28 .
1 Ga 4c 14 Ga 16l 4.28 .
1 Ga 4c 15 Ga 16l 4.28 .
1 Ga 4c 16 Ga 16l 4.28 .
1 Ga 4c 17 Ga 16l 2.81 .
1 Ga 4c 18 Ga 16l 2.81 .
1 Ga 4c 19 Ga 16l 2.81 .
1 Ga 4c 20 Ga 16l 2.81 .
1 Ga 4c 21 Ni 4a 2.48 .
1 Ga 4c 22 Ni 4a 5.13 .
1 Ga 4c 23 Ni 4a 5.13 .
1 Ga 4c 24 Ni 4a 2.48 .
2 Ga 4c 3 Ga 4c 2.81 .
2 Ga 4c 4 Ga 4c 2.81 .
2 Ga 4c 5 Ga 16l 2.81 .
2 Ga 4c 6 Ga 16l 2.81 .
2 Ga 4c 7 Ga 16l 4.28 .
2 Ga 4c 8 Ga 16l 4.28 .
2 Ga 4c 9 Ga 16l 4.28 .
2 Ga 4c 10 Ga 16l 4.28 .
2 Ga 4c 11 Ga 16l 4.95 .
2 Ga 4c 12 Ga 16l 6.69 .
2 Ga 4c 13 Ga 16l 4.28 .
2 Ga 4c 14 Ga 16l 4.28 .
2 Ga 4c 15 Ga 16l 4.28 .
2 Ga 4c 16 Ga 16l 4.28 .
2 Ga 4c 17 Ga 16l 2.81 .
2 Ga 4c 18 Ga 16l 2.81 .
2 Ga 4c 19 Ga 16l 2.81 .
2 Ga 4c 20 Ga 16l 2.81 .
2 Ga 4c 21 Ni 4a 5.13 .
2 Ga 4c 22 Ni 4a 2.48 .
2 Ga 4c 23 Ni 4a 2.48 .
2 Ga 4c 24 Ni 4a 5.13 .
3 Ga 4c 4 Ga 4c 2.70 .
3 Ga 4c 5 Ga 16l 3.43 .
3 Ga 4c 6 Ga 16l 3.43 .
3 Ga 4c 7 Ga 16l 2.77 .
3 Ga 4c 8 Ga 16l 4.97 .
3 Ga 4c 9 Ga 16l 2.84 .
3 Ga 4c 10 Ga 16l 2.84 .
3 Ga 4c 11 Ga 16l 4.28 .
3 Ga 4c 12 Ga 16l 4.28 .
3 Ga 4c 13 Ga 16l 6.69 .
3 Ga 4c 14 Ga 16l 5.27 .
3 Ga 4c 15 Ga 16l 5.31 .
3 Ga 4c 16 Ga 16l 5.31 .
3 Ga 4c 17 Ga 16l 3.92 .
3 Ga 4c 18 Ga 16l 2.84 .
3 Ga 4c 19 Ga 16l 4.45 .
3 Ga 4c 20 Ga 16l 4.45 .
3 Ga 4c 21 Ni 4a 2.64 .
3 Ga 4c 22 Ni 4a 2.64 .
3 Ga 4c 23 Ni 4a 4.59 .
3 Ga 4c 24 Ni 4a 4.59 .
4 Ga 4c 5 Ga 16l 3.43 .
4 Ga 4c 6 Ga 16l 3.43 .
4 Ga 4c 7 Ga 16l 4.97 .
4 Ga 4c 8 Ga 16l 2.77 .
4 Ga 4c 9 Ga 16l 2.84 .
4 Ga 4c 10 Ga 16l 2.84 .
4 Ga 4c 11 Ga 16l 4.28 .
4 Ga 4c 12 Ga 16l 4.28 .
4 Ga 4c 13 Ga 16l 5.27 .
4 Ga 4c 14 Ga 16l 6.69 .
4 Ga 4c 15 Ga 16l 5.31 .
4 Ga 4c 16 Ga 16l 5.31 .
4 Ga 4c 17 Ga 16l 2.84 .
4 Ga 4c 18 Ga 16l 3.92 .
4 Ga 4c 19 Ga 16l 4.45 .
4 Ga 4c 20 Ga 16l 4.45 .
4 Ga 4c 21 Ni 4a 2.64 .
4 Ga 4c 22 Ni 4a 2.64 .
4 Ga 4c 23 Ni 4a 4.59 .
4 Ga 4c 24 Ni 4a 4.59 .
5 Ga 16l 6 Ga 16l 2.70 .
5 Ga 16l 7 Ga 16l 2.84 .
5 Ga 16l 8 Ga 16l 2.84 .
5 Ga 16l 9 Ga 16l 2.77 .
5 Ga 16l 10 Ga 16l 4.97 .
5 Ga 16l 11 Ga 16l 4.28 .
5 Ga 16l 12 Ga 16l 4.28 .
5 Ga 16l 13 Ga 16l 5.31 .
5 Ga 16l 14 Ga 16l 5.31 .
5 Ga 16l 15 Ga 16l 6.69 .
5 Ga 16l 16 Ga 16l 5.27 .
5 Ga 16l 17 Ga 16l 4.45 .
5 Ga 16l 18 Ga 16l 4.45 .
5 Ga 16l 19 Ga 16l 3.92 .
5 Ga 16l 20 Ga 16l 2.84 .
5 Ga 16l 21 Ni 4a 2.64 .
5 Ga 16l 22 Ni 4a 2.64 .
5 Ga 16l 23 Ni 4a 4.59 .
5 Ga 16l 24 Ni 4a 4.59 .
6 Ga 16l 7 Ga 16l 2.84 .
6 Ga 16l 8 Ga 16l 2.84 .
6 Ga 16l 9 Ga 16l 4.97 .
6 Ga 16l 10 Ga 16l 2.77 .
6 Ga 16l 11 Ga 16l 4.28 .
6 Ga 16l 12 Ga 16l 4.28 .
6 Ga 16l 13 Ga 16l 5.31 .
6 Ga 16l 14 Ga 16l 5.31 .
6 Ga 16l 15 Ga 16l 5.27 .
6 Ga 16l 16 Ga 16l 6.69 .
6 Ga 16l 17 Ga 16l 4.45 .
6 Ga 16l 18 Ga 16l 4.45 .
6 Ga 16l 19 Ga 16l 2.84 .
6 Ga 16l 20 Ga 16l 3.92 .
6 Ga 16l 21 Ni 4a 2.64 .
6 Ga 16l 22 Ni 4a 2.64 .
6 Ga 16l 23 Ni 4a 4.59 .
6 Ga 16l 24 Ni 4a 4.59 .
7 Ga 16l 8 Ga 16l 2.70 .
7 Ga 16l 9 Ga 16l 3.43 .
7 Ga 16l 10 Ga 16l 3.43 .
7 Ga 16l 11 Ga 16l 2.81 .
7 Ga 16l 12 Ga 16l 2.81 .
7 Ga 16l 13 Ga 16l 3.92 .
7 Ga 16l 14 Ga 16l 2.84 .
7 Ga 16l 15 Ga 16l 4.45 .
7 Ga 16l 16 Ga 16l 4.45 .
7 Ga 16l 17 Ga 16l 6.69 .
7 Ga 16l 18 Ga 16l 5.27 .
7 Ga 16l 19 Ga 16l 5.31 .
7 Ga 16l 20 Ga 16l 5.31 .
7 Ga 16l 21 Ni 4a 2.64 .
7 Ga 16l 22 Ni 4a 2.64 .
7 Ga 16l 23 Ni 4a 4.59 .
7 Ga 16l 24 Ni 4a 4.59 .
8 Ga 16l 9 Ga 16l 3.43 .
8 Ga 16l 10 Ga 16l 3.43 .
8 Ga 16l 11 Ga 16l 2.81 .
8 Ga 16l 12 Ga 16l 2.81 .
8 Ga 16l 13 Ga 16l 2.84 .
8 Ga 16l 14 Ga 16l 3.92 .
8 Ga 16l 15 Ga 16l 4.45 .
8 Ga 16l 16 Ga 16l 4.45 .
8 Ga 16l 17 Ga 16l 5.27 .
8 Ga 16l 18 Ga 16l 6.69 .
8 Ga 16l 19 Ga 16l 5.31 .
8 Ga 16l 20 Ga 16l 5.31 .
8 Ga 16l 21 Ni 4a 2.64 .
8 Ga 16l 22 Ni 4a 2.64 .
8 Ga 16l 23 Ni 4a 4.59 .
8 Ga 16l 24 Ni 4a 4.59 .
9 Ga 16l 10 Ga 16l 2.70 .
9 Ga 16l 11 Ga 16l 2.81 .
9 Ga 16l 12 Ga 16l 2.81 .
9 Ga 16l 13 Ga 16l 4.45 .
9 Ga 16l 14 Ga 16l 4.45 .
9 Ga 16l 15 Ga 16l 3.92 .
9 Ga 16l 16 Ga 16l 2.84 .
9 Ga 16l 17 Ga 16l 5.31 .
9 Ga 16l 18 Ga 16l 5.31 .
9 Ga 16l 19 Ga 16l 6.69 .
9 Ga 16l 20 Ga 16l 5.27 .
9 Ga 16l 21 Ni 4a 2.64 .
9 Ga 16l 22 Ni 4a 2.64 .
9 Ga 16l 23 Ni 4a 4.59 .
9 Ga 16l 24 Ni 4a 4.59 .
10 Ga 16l 11 Ga 16l 2.81 .
10 Ga 16l 12 Ga 16l 2.81 .
10 Ga 16l 13 Ga 16l 4.45 .
10 Ga 16l 14 Ga 16l 4.45 .
10 Ga 16l 15 Ga 16l 2.84 .
10 Ga 16l 16 Ga 16l 3.92 .
10 Ga 16l 17 Ga 16l 5.31 .
10 Ga 16l 18 Ga 16l 5.31 .
10 Ga 16l 19 Ga 16l 5.27 .
10 Ga 16l 20 Ga 16l 6.69 .
10 Ga 16l 21 Ni 4a 2.64 .
10 Ga 16l 22 Ni 4a 2.64 .
10 Ga 16l 23 Ni 4a 4.59 .
10 Ga 16l 24 Ni 4a 4.59 .
11 Ga 16l 12 Ga 16l 4.50 .
11 Ga 16l 13 Ga 16l 2.81 .
11 Ga 16l 14 Ga 16l 2.81 .
11 Ga 16l 15 Ga 16l 2.81 .
11 Ga 16l 16 Ga 16l 2.81 .
11 Ga 16l 17 Ga 16l 4.28 .
11 Ga 16l 18 Ga 16l 4.28 .
11 Ga 16l 19 Ga 16l 4.28 .
11 Ga 16l 20 Ga 16l 4.28 .
11 Ga 16l 21 Ni 4a 5.13 .
11 Ga 16l 22 Ni 4a 2.48 .
11 Ga 16l 23 Ni 4a 2.48 .
11 Ga 16l 24 Ni 4a 5.13 .
12 Ga 16l 13 Ga 16l 2.81 .
12 Ga 16l 14 Ga 16l 2.81 .
12 Ga 16l 15 Ga 16l 2.81 .
12 Ga 16l 16 Ga 16l 2.81 .
12 Ga 16l 17 Ga 16l 4.28 .
12 Ga 16l 18 Ga 16l 4.28 .
12 Ga 16l 19 Ga 16l 4.28 .
12 Ga 16l 20 Ga 16l 4.28 .
12 Ga 16l 21 Ni 4a 2.48 .
12 Ga 16l 22 Ni 4a 5.13 .
12 Ga 16l 23 Ni 4a 5.13 .
12 Ga 16l 24 Ni 4a 2.48 .
13 Ga 16l 14 Ga 16l 2.70 .
13 Ga 16l 15 Ga 16l 3.43 .
13 Ga 16l 16 Ga 16l 3.43 .
13 Ga 16l 17 Ga 16l 2.77 .
13 Ga 16l 18 Ga 16l 4.97 .
13 Ga 16l 19 Ga 16l 2.84 .
13 Ga 16l 20 Ga 16l 2.84 .
13 Ga 16l 21 Ni 4a 4.59 .
13 Ga 16l 22 Ni 4a 4.59 .
13 Ga 16l 23 Ni 4a 2.64 .
13 Ga 16l 24 Ni 4a 2.64 .
14 Ga 16l 15 Ga 16l 3.43 .
14 Ga 16l 16 Ga 16l 3.43 .
14 Ga 16l 17 Ga 16l 4.97 .
14 Ga 16l 18 Ga 16l 2.77 .
14 Ga 16l 19 Ga 16l 2.84 .
14 Ga 16l 20 Ga 16l 2.84 .
14 Ga 16l 21 Ni 4a 4.59 .
14 Ga 16l 22 Ni 4a 4.59 .
14 Ga 16l 23 Ni 4a 2.64 .
14 Ga 16l 24 Ni 4a 2.64 .
15 Ga 16l 16 Ga 16l 2.70 .
15 Ga 16l 17 Ga 16l 2.84 .
15 Ga 16l 18 Ga 16l 2.84 .
15 Ga 16l 19 Ga 16l 2.77 .
15 Ga 16l 20 Ga 16l 4.97 .
15 Ga 16l 21 Ni 4a 4.59 .
15 Ga 16l 22 Ni 4a 4.59 .
15 Ga 16l 23 Ni 4a 2.64 .
15 Ga 16l 24 Ni 4a 2.64 .
16 Ga 16l 17 Ga 16l 2.84 .
16 Ga 16l 18 Ga 16l 2.84 .
16 Ga 16l 19 Ga 16l 4.97 .
16 Ga 16l 20 Ga 16l 2.77 .
16 Ga 16l 21 Ni 4a 4.59 .
16 Ga 16l 22 Ni 4a 4.59 .
16 Ga 16l 23 Ni 4a 2.64 .
16 Ga 16l 24 Ni 4a 2.64 .
17 Ga 16l 18 Ga 16l 2.70 .
17 Ga 16l 19 Ga 16l 3.43 .
17 Ga 16l 20 Ga 16l 3.43 .
17 Ga 16l 21 Ni 4a 4.59 .
17 Ga 16l 22 Ni 4a 4.59 .
17 Ga 16l 23 Ni 4a 2.64 .
17 Ga 16l 24 Ni 4a 2.64 .
18 Ga 16l 19 Ga 16l 3.43 .
18 Ga 16l 20 Ga 16l 3.43 .
18 Ga 16l 21 Ni 4a 4.59 .
18 Ga 16l 22 Ni 4a 4.59 .
18 Ga 16l 23 Ni 4a 2.64 .
18 Ga 16l 24 Ni 4a 2.64 .
19 Ga 16l 20 Ga 16l 2.70 .
19 Ga 16l 21 Ni 4a 4.59 .
19 Ga 16l 22 Ni 4a 4.59 .
19 Ga 16l 23 Ni 4a 2.64 .
19 Ga 16l 24 Ni 4a 2.64 .
20 Ga 16l 21 Ni 4a 4.59 .
20 Ga 16l 22 Ni 4a 4.59 .
20 Ga 16l 23 Ni 4a 2.64 .
20 Ga 16l 24 Ni 4a 2.64 .
21 Ni 4a 22 Ni 4a 4.50 .
21 Ni 4a 23 Ni 4a 6.69 .
21 Ni 4a 24 Ni 4a 4.95 .
22 Ni 4a 23 Ni 4a 4.95 .
22 Ni 4a 24 Ni 4a 6.69 .
23 Ni 4a 24 Ni 4a 4.50 .
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-1095578
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