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Si3BiRu

Alexandria ALEX

Alex-ID: agm002598005 · Space group: Pm-3m (#221)

Basic Information

Formula
Si3BiRu
Alex-ID
agm002598005
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
144.33
ų
Cell a
5.2455
Å
Cell b
5.2455
Å
Cell c
5.2455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3BiRu
Ru
1.00 · 20.0%
Si
3.00 · 60.0%
Bi
1.00 · 20.0%

Energy & Stability

Energy above hull
2.5507
eV/atom
Formation energy
2.2242
eV/atom
Corrected total energy
-18.3050
eV
Raw total energy
-18.3050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7550
Total magnetisation
1.9819
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Si2Ru Si Bi

Computed at

2015-12-18 17:58:11

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: agm002598005).

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 agm002598005
data_agm002598005
_cell_length_a     5.24552
_cell_length_b     5.24552
_cell_length_c     5.24552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.33328
_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
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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