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Si6RuRh8

Alexandria ALEX

Alex-ID: agm072302829 · Space group: R-3 (#148)

Basic Information

Formula
Si6RuRh8
Alex-ID
agm072302829
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
212.28
ų
Cell a
6.5145
Å
Cell b
6.5145
Å
Cell c
6.5145
Å
α angle
63.89
°
β angle
63.89
°
γ angle
63.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si6RuRh8
Si
6.00 · 40.0%
Ru
1.00 · 6.7%
Rh
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.7748
eV/atom
Corrected total energy
-112.2477
eV
Raw total energy
-112.2477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Si2Rh3 SiRu Ru

Computed at

2024-10-11 14:43:47.242610

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: agm072302829).

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 agm072302829
data_agm072302829
_cell_length_a     6.51453
_cell_length_b     6.51453
_cell_length_c     6.51453
_cell_angle_alpha  63.89473
_cell_angle_beta   63.89473
_cell_angle_gamma  63.89473
_cell_volume       212.27739
_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
  Si1 Si 0.93193 0.60541 0.26257 1.00000
  Si2 Si 0.60541 0.26257 0.93193 1.00000
  Si3 Si 0.26257 0.93193 0.60541 1.00000
  Si4 Si 0.06807 0.39459 0.73743 1.00000
  Si5 Si 0.39459 0.73743 0.06807 1.00000
  Si6 Si 0.73743 0.06807 0.39459 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66591 0.66591 0.66591 1.00000
  Rh2 Rh 0.33409 0.33409 0.33409 1.00000
  Rh3 Rh 0.22694 0.55193 0.89198 1.00000
  Rh4 Rh 0.55193 0.89198 0.22694 1.00000
  Rh5 Rh 0.89198 0.22694 0.55193 1.00000
  Rh6 Rh 0.77306 0.44807 0.10802 1.00000
  Rh7 Rh 0.44807 0.10802 0.77306 1.00000
  Rh8 Rh 0.10802 0.77306 0.44807 1.00000
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