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RbCdSi

Alexandria ALEX

Alex-ID: agm005658066 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
RbCdSi
Alex-ID
agm005658066
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
203.96
ų
Cell a
4.5916
Å
Cell b
7.2550
Å
Cell c
7.2550
Å
α angle
65.64
°
β angle
71.55
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdSi
Rb
2.00 · 33.3%
Cd
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1354
eV/atom
Formation energy
0.0794
eV/atom
Corrected total energy
-14.1522
eV
Raw total energy
-14.1522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
4.0091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_785_spg71

Decomposition

Rb3Cd16 Si RbSi

Computed at

2023-06-18 11:02:50.114318

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: agm005658066).

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 agm005658066
data_agm005658066
_cell_length_a     4.59155
_cell_length_b     7.25505
_cell_length_c     7.25504
_cell_angle_alpha  65.64038
_cell_angle_beta   71.55231
_cell_angle_gamma  71.55231
_cell_volume       203.95961
_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 0.74210 0.25790 0.25790 1.00000
  Rb2 Rb 0.25790 0.74210 0.74210 1.00000
  Cd1 Cd 0.00000 0.31334 0.68666 1.00000
  Cd2 Cd 1.00000 0.68666 0.31334 1.00000
  Si1 Si 0.50000 0.85494 0.14506 1.00000
  Si2 Si 0.50000 0.14506 0.85494 1.00000
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