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Sc2Ga5Ru

Alexandria ALEX

Alex-ID: agm003476897 · Space group: I4mm (#107)

Basic Information

Formula
Sc2Ga5Ru
Alex-ID
agm003476897
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
133.53
ų
Cell a
5.6141
Å
Cell b
5.6141
Å
Cell c
5.6141
Å
α angle
100.06
°
β angle
114.37
°
γ angle
114.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ga5Ru
Sc
2.00 · 25.0%
Ga
5.00 · 62.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.4285
eV/atom
Corrected total energy
-40.5134
eV
Raw total energy
-40.5134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

ScGa3Ru ScGa3 Sc3Ga5

Computed at

2022-02-23 01:40:23.366712

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: agm003476897).

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 agm003476897
data_agm003476897
_cell_length_a     5.61412
_cell_length_b     5.61412
_cell_length_c     5.61412
_cell_angle_alpha  100.06237
_cell_angle_beta   114.37078
_cell_angle_gamma  114.37078
_cell_volume       133.52613
_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 0.50000 0.27533 0.77533 1.00000
  Sc2 Sc 0.50000 0.77533 0.27533 1.00000
  Ga1 Ga 0.43825 0.74406 0.74406 1.00000
  Ga2 Ga 0.00000 0.74406 0.30581 1.00000
  Ga3 Ga 0.00000 0.30581 0.74406 1.00000
  Ga4 Ga 0.56175 0.30581 0.30581 1.00000
  Ga5 Ga 1.00000 0.22224 0.22224 1.00000
  Ru1 Ru 0.00000 0.84942 0.84942 1.00000
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