Material:

ScGa2Ni

ID:

MMD-3142

Explore database:

Compounds with the same formula: ScGa2Ni (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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

ScGa2Ni

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.0519

b (Å)

9.5842

c (Å)

6.4706

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

251.282

Density (g/cm3)

6.426

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-638.1 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: ScGa2Ni

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 4c 0.000000 0.075439 0.250000 -0.00 . .
2 Sc 4c 0.500000 0.424561 0.750000 -0.00 . .
3 Sc 4c 0.500000 0.575439 0.250000 -0.00 . .
4 Sc 4c 0.000000 0.924561 0.750000 -0.00 . .
5 Ga 8f 0.000000 0.362858 0.450613 -0.00 . .
6 Ga 8f 0.500000 0.137142 0.549387 -0.00 . .
7 Ga 8f 0.500000 0.137142 0.950613 -0.00 . .
8 Ga 8f 0.000000 0.362858 0.049387 -0.00 . .
9 Ga 8f 0.500000 0.862858 0.450613 -0.00 . .
10 Ga 8f 0.000000 0.637142 0.549387 -0.00 . .
11 Ga 8f 0.000000 0.637142 0.950613 -0.00 . .
12 Ga 8f 0.500000 0.862858 0.049387 -0.00 . .
13 Ni 4c 0.500000 0.294188 0.250000 0.00 . .
14 Ni 4c 0.000000 0.205812 0.750000 0.00 . .
15 Ni 4c 0.000000 0.794188 0.250000 0.00 . .
16 Ni 4c 0.500000 0.705812 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 Sc 4c 2 Sc 4c 5.08 .
1 Sc 4c 3 Sc 4c 5.20 .
1 Sc 4c 4 Sc 4c 3.54 .
1 Sc 4c 5 Ga 8f 3.05 .
1 Sc 4c 6 Ga 8f 2.86 .
1 Sc 4c 7 Ga 8f 2.86 .
1 Sc 4c 8 Ga 8f 3.05 .
1 Sc 4c 9 Ga 8f 3.15 .
1 Sc 4c 10 Ga 8f 4.63 .
1 Sc 4c 11 Ga 8f 4.63 .
1 Sc 4c 12 Ga 8f 3.15 .
1 Sc 4c 13 Ni 4c 2.92 .
1 Sc 4c 14 Ni 4c 3.47 .
1 Sc 4c 15 Ni 4c 2.70 .
1 Sc 4c 16 Ni 4c 5.21 .
2 Sc 4c 3 Sc 4c 3.54 .
2 Sc 4c 4 Sc 4c 5.20 .
2 Sc 4c 5 Ga 8f 2.86 .
2 Sc 4c 6 Ga 8f 3.05 .
2 Sc 4c 7 Ga 8f 3.05 .
2 Sc 4c 8 Ga 8f 2.86 .
2 Sc 4c 9 Ga 8f 4.63 .
2 Sc 4c 10 Ga 8f 3.15 .
2 Sc 4c 11 Ga 8f 3.15 .
2 Sc 4c 12 Ga 8f 4.63 .
2 Sc 4c 13 Ni 4c 3.47 .
2 Sc 4c 14 Ni 4c 2.92 .
2 Sc 4c 15 Ni 4c 5.21 .
2 Sc 4c 16 Ni 4c 2.70 .
3 Sc 4c 4 Sc 4c 5.08 .
3 Sc 4c 5 Ga 8f 3.15 .
3 Sc 4c 6 Ga 8f 4.63 .
3 Sc 4c 7 Ga 8f 4.63 .
3 Sc 4c 8 Ga 8f 3.15 .
3 Sc 4c 9 Ga 8f 3.05 .
3 Sc 4c 10 Ga 8f 2.86 .
3 Sc 4c 11 Ga 8f 2.86 .
3 Sc 4c 12 Ga 8f 3.05 .
3 Sc 4c 13 Ni 4c 2.70 .
3 Sc 4c 14 Ni 4c 5.21 .
3 Sc 4c 15 Ni 4c 2.92 .
3 Sc 4c 16 Ni 4c 3.47 .
4 Sc 4c 5 Ga 8f 4.63 .
4 Sc 4c 6 Ga 8f 3.15 .
4 Sc 4c 7 Ga 8f 3.15 .
4 Sc 4c 8 Ga 8f 4.63 .
4 Sc 4c 9 Ga 8f 2.86 .
4 Sc 4c 10 Ga 8f 3.05 .
4 Sc 4c 11 Ga 8f 3.05 .
4 Sc 4c 12 Ga 8f 2.86 .
4 Sc 4c 13 Ni 4c 5.21 .
4 Sc 4c 14 Ni 4c 2.70 .
4 Sc 4c 15 Ni 4c 3.47 .
4 Sc 4c 16 Ni 4c 2.92 .
5 Ga 8f 6 Ga 8f 3.03 .
5 Ga 8f 7 Ga 8f 4.39 .
5 Ga 8f 8 Ga 8f 2.60 .
5 Ga 8f 9 Ga 8f 5.20 .
5 Ga 8f 10 Ga 8f 2.71 .
5 Ga 8f 11 Ga 8f 4.17 .
5 Ga 8f 12 Ga 8f 5.81 .
5 Ga 8f 13 Ni 4c 2.49 .
5 Ga 8f 14 Ni 4c 2.45 .
5 Ga 8f 15 Ni 4c 4.33 .
5 Ga 8f 16 Ni 4c 4.32 .
6 Ga 8f 7 Ga 8f 2.60 .
6 Ga 8f 8 Ga 8f 4.39 .
6 Ga 8f 9 Ga 8f 2.71 .
6 Ga 8f 10 Ga 8f 5.20 .
6 Ga 8f 11 Ga 8f 5.81 .
6 Ga 8f 12 Ga 8f 4.17 .
6 Ga 8f 13 Ni 4c 2.45 .
6 Ga 8f 14 Ni 4c 2.49 .
6 Ga 8f 15 Ni 4c 4.32 .
6 Ga 8f 16 Ni 4c 4.33 .
7 Ga 8f 8 Ga 8f 3.03 .
7 Ga 8f 9 Ga 8f 4.17 .
7 Ga 8f 10 Ga 8f 5.81 .
7 Ga 8f 11 Ga 8f 5.20 .
7 Ga 8f 12 Ga 8f 2.71 .
7 Ga 8f 13 Ni 4c 2.45 .
7 Ga 8f 14 Ni 4c 2.49 .
7 Ga 8f 15 Ni 4c 4.32 .
7 Ga 8f 16 Ni 4c 4.33 .
8 Ga 8f 9 Ga 8f 5.81 .
8 Ga 8f 10 Ga 8f 4.17 .
8 Ga 8f 11 Ga 8f 2.71 .
8 Ga 8f 12 Ga 8f 5.20 .
8 Ga 8f 13 Ni 4c 2.49 .
8 Ga 8f 14 Ni 4c 2.45 .
8 Ga 8f 15 Ni 4c 4.33 .
8 Ga 8f 16 Ni 4c 4.32 .
9 Ga 8f 10 Ga 8f 3.03 .
9 Ga 8f 11 Ga 8f 4.39 .
9 Ga 8f 12 Ga 8f 2.60 .
9 Ga 8f 13 Ni 4c 4.33 .
9 Ga 8f 14 Ni 4c 4.32 .
9 Ga 8f 15 Ni 4c 2.49 .
9 Ga 8f 16 Ni 4c 2.45 .
10 Ga 8f 11 Ga 8f 2.60 .
10 Ga 8f 12 Ga 8f 4.39 .
10 Ga 8f 13 Ni 4c 4.32 .
10 Ga 8f 14 Ni 4c 4.33 .
10 Ga 8f 15 Ni 4c 2.45 .
10 Ga 8f 16 Ni 4c 2.49 .
11 Ga 8f 12 Ga 8f 3.03 .
11 Ga 8f 13 Ni 4c 4.32 .
11 Ga 8f 14 Ni 4c 4.33 .
11 Ga 8f 15 Ni 4c 2.45 .
11 Ga 8f 16 Ni 4c 2.49 .
12 Ga 8f 13 Ni 4c 4.33 .
12 Ga 8f 14 Ni 4c 4.32 .
12 Ga 8f 15 Ni 4c 2.49 .
12 Ga 8f 16 Ni 4c 2.45 .
13 Ni 4c 14 Ni 4c 3.91 .
13 Ni 4c 15 Ni 4c 5.20 .
13 Ni 4c 16 Ni 4c 5.10 .
14 Ni 4c 15 Ni 4c 5.10 .
14 Ni 4c 16 Ni 4c 5.20 .
15 Ni 4c 16 Ni 4c 3.91 .
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-11401
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