Material:

Sc3(Ga2Ni)2

ID:

MMD-3260

Explore database:

Compounds with the same formula: Sc3(Ga2Ni)2 (1 entry found)
Compounds with the same elements: Sc-Ga-Ni (6 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

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

Sc3(Ga2Ni)2

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

18

Structure search

MP

Lattice parameters:

a (Å)

4.2127

b (Å)

4.2127

c (Å)

19.9024

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

305.883

Density (g/cm3)

5.767

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-534.5 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: Sc3(Ga2Ni)2

1 entry found

Compounds with the same elements: Sc-Ga-Ni

6 entries found

Binary compounds in Sc-Ga system

No entries found

Binary compounds in Sc-Ni system

7 entries found

Binary compounds in Ga-Ni system

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 Sc 1a 0.000000 0.000000 0.241537 -0.00 . .
2 Sc 1a 0.000000 0.000000 0.574629 0.00 . .
3 Sc 1a 0.000000 0.000000 0.908819 0.00 . .
4 Sc 1a 0.000000 0.000000 0.090984 -0.00 . .
5 Sc 1a 0.000000 0.000000 0.421207 -0.00 . .
6 Sc 1a 0.000000 0.000000 0.754971 0.00 . .
7 Ga 1c 0.666667 0.333333 0.494603 0.00 . .
8 Ga 1c 0.666667 0.333333 0.828592 0.00 . .
9 Ga 1c 0.666667 0.333333 0.019181 -0.00 . .
10 Ga 1c 0.666667 0.333333 0.347934 -0.00 . .
11 Ga 1c 0.666667 0.333333 0.682979 -0.00 . .
12 Ga 1b 0.333333 0.666667 0.314578 -0.00 . .
13 Ga 1b 0.333333 0.666667 0.645897 -0.00 . .
14 Ga 1b 0.333333 0.666667 0.980049 0.00 . .
15 Ni 1b 0.333333 0.666667 0.181949 -0.00 . .
16 Ni 1b 0.333333 0.666667 0.512444 -0.00 . .
17 Ni 1b 0.333333 0.666667 0.847905 -0.00 . .
18 Ni 1c 0.666667 0.333333 0.151743 -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 Sc 1a 2 Sc 1a 6.63 .
1 Sc 1a 3 Sc 1a 6.62 .
1 Sc 1a 4 Sc 1a 3.00 .
1 Sc 1a 5 Sc 1a 3.58 .
1 Sc 1a 6 Sc 1a 9.68 .
1 Sc 1a 7 Ga 1c 5.59 .
1 Sc 1a 8 Ga 1c 8.57 .
1 Sc 1a 9 Ga 1c 5.05 .
1 Sc 1a 10 Ga 1c 3.22 .
1 Sc 1a 11 Ga 1c 9.12 .
1 Sc 1a 12 Ga 1b 2.83 .
1 Sc 1a 13 Ga 1b 8.41 .
1 Sc 1a 14 Ga 1b 5.74 .
1 Sc 1a 15 Ni 1b 2.71 .
1 Sc 1a 16 Ni 1b 5.91 .
1 Sc 1a 17 Ni 1b 8.20 .
1 Sc 1a 18 Ni 1c 3.02 .
2 Sc 1a 3 Sc 1a 6.65 .
2 Sc 1a 4 Sc 1a 9.63 .
2 Sc 1a 5 Sc 1a 3.05 .
2 Sc 1a 6 Sc 1a 3.59 .
2 Sc 1a 7 Ga 1c 2.91 .
2 Sc 1a 8 Ga 1c 5.61 .
2 Sc 1a 9 Ga 1c 9.18 .
2 Sc 1a 10 Ga 1c 5.13 .
2 Sc 1a 11 Ga 1c 3.25 .
2 Sc 1a 12 Ga 1b 5.72 .
2 Sc 1a 13 Ga 1b 2.82 .
2 Sc 1a 14 Ga 1b 8.43 .
2 Sc 1a 15 Ni 1b 8.18 .
2 Sc 1a 16 Ni 1b 2.73 .
2 Sc 1a 17 Ni 1b 5.96 .
2 Sc 1a 18 Ni 1c 8.76 .
3 Sc 1a 4 Sc 1a 3.63 .
3 Sc 1a 5 Sc 1a 9.70 .
3 Sc 1a 6 Sc 1a 3.06 .
3 Sc 1a 7 Ga 1c 8.60 .
3 Sc 1a 8 Ga 1c 2.91 .
3 Sc 1a 9 Ga 1c 3.28 .
3 Sc 1a 10 Ga 1c 9.07 .
3 Sc 1a 11 Ga 1c 5.11 .
3 Sc 1a 12 Ga 1b 8.43 .
3 Sc 1a 13 Ga 1b 5.77 .
3 Sc 1a 14 Ga 1b 2.82 .
3 Sc 1a 15 Ni 1b 5.96 .
3 Sc 1a 16 Ni 1b 8.26 .
3 Sc 1a 17 Ni 1b 2.72 .
3 Sc 1a 18 Ni 1c 5.41 .
4 Sc 1a 5 Sc 1a 6.57 .
4 Sc 1a 6 Sc 1a 6.69 .
4 Sc 1a 7 Ga 1c 8.39 .
4 Sc 1a 8 Ga 1c 5.76 .
4 Sc 1a 9 Ga 1c 2.82 .
4 Sc 1a 10 Ga 1c 5.66 .
4 Sc 1a 11 Ga 1c 8.48 .
4 Sc 1a 12 Ga 1b 5.07 .
4 Sc 1a 13 Ga 1b 9.19 .
4 Sc 1a 14 Ga 1b 3.28 .
4 Sc 1a 15 Ni 1b 3.03 .
4 Sc 1a 16 Ni 1b 8.73 .
4 Sc 1a 17 Ni 1b 5.41 .
4 Sc 1a 18 Ni 1c 2.72 .
5 Sc 1a 6 Sc 1a 6.64 .
5 Sc 1a 7 Ga 1c 2.84 .
5 Sc 1a 8 Ga 1c 8.46 .
5 Sc 1a 9 Ga 1c 8.36 .
5 Sc 1a 10 Ga 1c 2.84 .
5 Sc 1a 11 Ga 1c 5.75 .
5 Sc 1a 12 Ga 1b 3.23 .
5 Sc 1a 13 Ga 1b 5.09 .
5 Sc 1a 14 Ga 1b 9.11 .
5 Sc 1a 15 Ni 1b 5.35 .
5 Sc 1a 16 Ni 1b 3.04 .
5 Sc 1a 17 Ni 1b 8.83 .
5 Sc 1a 18 Ni 1c 5.89 .
6 Sc 1a 7 Ga 1c 5.72 .
6 Sc 1a 8 Ga 1c 2.84 .
6 Sc 1a 9 Ga 1c 5.79 .
6 Sc 1a 10 Ga 1c 8.46 .
6 Sc 1a 11 Ga 1c 2.82 .
6 Sc 1a 12 Ga 1b 9.10 .
6 Sc 1a 13 Ga 1b 3.26 .
6 Sc 1a 14 Ga 1b 5.10 .
6 Sc 1a 15 Ni 1b 8.84 .
6 Sc 1a 16 Ni 1b 5.41 .
6 Sc 1a 17 Ni 1b 3.06 .
6 Sc 1a 18 Ni 1c 8.26 .
7 Ga 1c 8 Ga 1c 6.65 .
7 Ga 1c 9 Ga 1c 9.46 .
7 Ga 1c 10 Ga 1c 2.92 .
7 Ga 1c 11 Ga 1c 3.75 .
7 Ga 1c 12 Ga 1b 4.33 .
7 Ga 1c 13 Ga 1b 3.87 .
7 Ga 1c 14 Ga 1b 9.96 .
7 Ga 1c 15 Ni 1b 6.68 .
7 Ga 1c 16 Ni 1b 2.46 .
7 Ga 1c 17 Ni 1b 7.44 .
7 Ga 1c 18 Ni 1c 6.82 .
8 Ga 1c 9 Ga 1c 3.79 .
8 Ga 1c 10 Ga 1c 9.57 .
8 Ga 1c 11 Ga 1c 2.90 .
8 Ga 1c 12 Ga 1b 9.97 .
8 Ga 1c 13 Ga 1b 4.37 .
8 Ga 1c 14 Ga 1b 3.87 .
8 Ga 1c 15 Ni 1b 7.44 .
8 Ga 1c 16 Ni 1b 6.75 .
8 Ga 1c 17 Ni 1b 2.46 .
8 Ga 1c 18 Ni 1c 6.43 .
9 Ga 1c 10 Ga 1c 6.54 .
9 Ga 1c 11 Ga 1c 6.69 .
9 Ga 1c 12 Ga 1b 6.36 .
9 Ga 1c 13 Ga 1b 7.82 .
9 Ga 1c 14 Ga 1b 2.55 .
9 Ga 1c 15 Ni 1b 4.05 .
9 Ga 1c 16 Ni 1b 10.11 .
9 Ga 1c 17 Ni 1b 4.19 .
9 Ga 1c 18 Ni 1c 2.64 .
10 Ga 1c 11 Ga 1c 6.67 .
10 Ga 1c 12 Ga 1b 2.52 .
10 Ga 1c 13 Ga 1b 6.41 .
10 Ga 1c 14 Ga 1b 7.72 .
10 Ga 1c 15 Ni 1b 4.10 .
10 Ga 1c 16 Ni 1b 4.08 .
10 Ga 1c 17 Ni 1b 10.24 .
10 Ga 1c 18 Ni 1c 3.90 .
11 Ga 1c 12 Ga 1b 7.72 .
11 Ga 1c 13 Ga 1b 2.54 .
11 Ga 1c 14 Ga 1b 6.39 .
11 Ga 1c 15 Ni 1b 10.22 .
11 Ga 1c 16 Ni 1b 4.18 .
11 Ga 1c 17 Ni 1b 4.09 .
11 Ga 1c 18 Ni 1c 9.33 .
12 Ga 1b 13 Ga 1b 6.59 .
12 Ga 1b 14 Ga 1b 6.66 .
12 Ga 1b 15 Ni 1b 2.64 .
12 Ga 1b 16 Ni 1b 3.94 .
12 Ga 1b 17 Ni 1b 9.29 .
12 Ga 1b 18 Ni 1c 4.05 .
13 Ga 1b 14 Ga 1b 6.65 .
13 Ga 1b 15 Ni 1b 9.23 .
13 Ga 1b 16 Ni 1b 2.66 .
13 Ga 1b 17 Ni 1b 4.02 .
13 Ga 1b 18 Ni 1c 10.13 .
14 Ga 1b 15 Ni 1b 4.02 .
14 Ga 1b 16 Ni 1b 9.31 .
14 Ga 1b 17 Ni 1b 2.63 .
14 Ga 1b 18 Ni 1c 4.19 .
15 Ni 1b 16 Ni 1b 6.58 .
15 Ni 1b 17 Ni 1b 6.65 .
15 Ni 1b 18 Ni 1c 2.51 .
16 Ni 1b 17 Ni 1b 6.68 .
16 Ni 1b 18 Ni 1c 7.58 .
17 Ni 1b 18 Ni 1c 6.52 .
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-1219410
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