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Rb8CdIn6

Alexandria ALEX

Alex-ID: agm072960352 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb8CdIn6
Alex-ID
agm072960352
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
834.71
ų
Cell a
9.4228
Å
Cell b
9.4228
Å
Cell c
9.4228
Å
α angle
87.72
°
β angle
87.72
°
γ angle
87.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8CdIn6
Rb
8.00 · 53.3%
Cd
1.00 · 6.7%
In
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-0.0126
eV/atom
Corrected total energy
-25.4713
eV
Raw total energy
-25.4713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
17.6363
Total magnetisation
0.0068
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

Rb2Cd3 Rb8In11 Rb

Computed at

2024-10-07 04:43:25.708318

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: agm072960352).

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 agm072960352
data_agm072960352
_cell_length_a     9.42279
_cell_length_b     9.42279
_cell_length_c     9.42279
_cell_angle_alpha  87.72495
_cell_angle_beta   87.72495
_cell_angle_gamma  87.72495
_cell_volume       834.71240
_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 0.77094 0.77094 0.77094 1.00000
  Rb2 Rb 0.22906 0.22906 0.22906 1.00000
  Rb3 Rb 0.25219 0.62597 0.92243 1.00000
  Rb4 Rb 0.62597 0.92243 0.25219 1.00000
  Rb5 Rb 0.92243 0.25219 0.62597 1.00000
  Rb6 Rb 0.74781 0.37403 0.07757 1.00000
  Rb7 Rb 0.37403 0.07757 0.74781 1.00000
  Rb8 Rb 0.07757 0.74781 0.37403 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.71555 0.56843 0.43570 1.00000
  In2 In 0.56843 0.43570 0.71555 1.00000
  In3 In 0.43570 0.71555 0.56843 1.00000
  In4 In 0.28445 0.43157 0.56430 1.00000
  In5 In 0.43157 0.56430 0.28445 1.00000
  In6 In 0.56430 0.28445 0.43157 1.00000
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