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RbSi

Alexandria ALEX

Alex-ID: agm004455017 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
RbSi
Alex-ID
agm004455017
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,240.58
ų
Cell a
11.3374
Å
Cell b
16.9310
Å
Cell c
6.4630
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSi
Rb
16.00 · 50.0%
Si
16.00 · 50.0%

Energy & Stability

Energy above hull
0.2965
eV/atom
Formation energy
0.2480
eV/atom
Corrected total energy
-94.3130
eV
Raw total energy
-94.3130
eV

Electronic Structure

Indirect band gap
0.6899
eV
Direct band gap
0.7986
eV
DOS at Fermi level
-0.8924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

RbSi

Computed at

2022-05-30 12:49:15.715162

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: agm004455017).

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 agm004455017
data_agm004455017
_cell_length_a     11.33737
_cell_length_b     16.93096
_cell_length_c     6.46295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1240.58030
_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
  Rb1 Rb 0.67054 0.00000 0.00000 1.00000
  Rb2 Rb 0.32946 0.00000 0.00000 1.00000
  Rb3 Rb 0.57946 0.75000 0.25000 1.00000
  Rb4 Rb 0.92054 0.75000 0.25000 1.00000
  Rb5 Rb 0.67054 0.50000 0.50000 1.00000
  Rb6 Rb 0.32946 0.50000 0.50000 1.00000
  Rb7 Rb 0.57946 0.25000 0.75000 1.00000
  Rb8 Rb 0.92054 0.25000 0.75000 1.00000
  Rb9 Rb 0.17054 0.00000 0.50000 1.00000
  Rb10 Rb 0.82946 0.00000 0.50000 1.00000
  Rb11 Rb 0.07946 0.75000 0.75000 1.00000
  Rb12 Rb 0.42054 0.75000 0.75000 1.00000
  Rb13 Rb 0.17054 0.50000 0.00000 1.00000
  Rb14 Rb 0.82946 0.50000 0.00000 1.00000
  Rb15 Rb 0.07946 0.25000 0.25000 1.00000
  Rb16 Rb 0.42054 0.25000 0.25000 1.00000
  Si1 Si 0.00000 0.93577 0.00000 1.00000
  Si2 Si 0.00000 0.06423 0.00000 1.00000
  Si3 Si 0.25000 0.81423 0.25000 1.00000
  Si4 Si 0.25000 0.68577 0.25000 1.00000
  Si5 Si 0.00000 0.43577 0.50000 1.00000
  Si6 Si 0.00000 0.56423 0.50000 1.00000
  Si7 Si 0.25000 0.31423 0.75000 1.00000
  Si8 Si 0.25000 0.18577 0.75000 1.00000
  Si9 Si 0.50000 0.93577 0.50000 1.00000
  Si10 Si 0.50000 0.06423 0.50000 1.00000
  Si11 Si 0.75000 0.81423 0.75000 1.00000
  Si12 Si 0.75000 0.68577 0.75000 1.00000
  Si13 Si 0.50000 0.43577 0.00000 1.00000
  Si14 Si 0.50000 0.56423 0.00000 1.00000
  Si15 Si 0.75000 0.31423 0.25000 1.00000
  Si16 Si 0.75000 0.18577 0.25000 1.00000
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