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HEAS Data Platform · Materials Science Database

Sc3Ga8Ni3

Alexandria ALEX

Alex-ID: agm005687360 · Space group: C2/m (#12)

Basic Information

Formula
Sc3Ga8Ni3
Alex-ID
agm005687360
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.55
ų
Cell a
4.1268
Å
Cell b
7.7182
Å
Cell c
7.8419
Å
α angle
71.23
°
β angle
74.74
°
γ angle
74.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ga8Ni3
Sc
3.00 · 21.4%
Ga
8.00 · 57.1%
Ni
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.5207
eV/atom
Corrected total energy
-67.8713
eV
Raw total energy
-67.8713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Sc4(Ga8Ni3)3 ScGa2Ni ScGa3

Computed at

2023-06-29 11:25:17.480933

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687360).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005687360
data_agm005687360
_cell_length_a     4.12678
_cell_length_b     7.71819
_cell_length_c     7.84186
_cell_angle_alpha  71.23375
_cell_angle_beta   74.74441
_cell_angle_gamma  74.49388
_cell_volume       223.55187
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.28555 0.70822 0.72068 1.00000
  Sc2 Sc 0.71445 0.29178 0.27932 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.14422 0.14916 0.56241 1.00000
  Ga2 Ga 0.85578 0.85084 0.43759 1.00000
  Ga3 Ga 0.84834 0.43302 0.87031 1.00000
  Ga4 Ga 0.15166 0.56698 0.12969 1.00000
  Ga5 Ga 0.50376 0.65981 0.33266 1.00000
  Ga6 Ga 0.49624 0.34019 0.66734 1.00000
  Ga7 Ga 0.35450 0.03009 0.26092 1.00000
  Ga8 Ga 0.64550 0.96991 0.73908 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.64475 0.71132 0.99918 1.00000
  Ni3 Ni 0.35525 0.28868 0.00082 1.00000
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