Material:

ScGa5Ni

ID:

MMD-3094

Explore database:

Compounds with the same formula: ScGa5Ni (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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

ScGa5Ni

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.1693

b (Å)

4.1693

c (Å)

6.7183

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

116.788

Density (g/cm3)

6.430

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-431.6 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: ScGa5Ni

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 0.000000 -0.00 . .
2 Ga 4i 0.000000 0.500000 0.300884 0.00 . .
3 Ga 4i 0.000000 0.500000 0.699116 0.00 . .
4 Ga 4i 0.500000 0.000000 0.300884 0.00 . .
5 Ga 4i 0.500000 0.000000 0.699116 0.00 . .
6 Ga 1c 0.500000 0.500000 0.000000 -0.00 . .
7 Ni 1b 0.000000 0.000000 0.500000 -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 Ga 4i 2.90 .
1 Sc 1a 3 Ga 4i 2.90 .
1 Sc 1a 4 Ga 4i 2.90 .
1 Sc 1a 5 Ga 4i 2.90 .
1 Sc 1a 6 Ga 1c 2.95 .
1 Sc 1a 7 Ni 1b 3.36 .
2 Ga 4i 3 Ga 4i 2.68 .
2 Ga 4i 4 Ga 4i 2.95 .
2 Ga 4i 5 Ga 4i 3.98 .
2 Ga 4i 6 Ga 1c 2.90 .
2 Ga 4i 7 Ni 1b 2.48 .
3 Ga 4i 4 Ga 4i 3.98 .
3 Ga 4i 5 Ga 4i 2.95 .
3 Ga 4i 6 Ga 1c 2.90 .
3 Ga 4i 7 Ni 1b 2.48 .
4 Ga 4i 5 Ga 4i 2.68 .
4 Ga 4i 6 Ga 1c 2.90 .
4 Ga 4i 7 Ni 1b 2.48 .
5 Ga 4i 6 Ga 1c 2.90 .
5 Ga 4i 7 Ni 1b 2.48 .
6 Ga 1c 7 Ni 1b 4.47 .
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-1025191
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