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Rb3(CdIn)2

Alexandria ALEX

Alex-ID: agm010040451 · Space group: R-3m (#166)

Basic Information

Formula
Rb3(CdIn)2
Alex-ID
agm010040451
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
323.56
ų
Cell a
14.6158
Å
Cell b
14.6158
Å
Cell c
14.6158
Å
α angle
20.13
°
β angle
20.13
°
γ angle
20.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(CdIn)2
Rb
3.00 · 42.9%
Cd
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.0363
eV/atom
Corrected total energy
-10.5434
eV
Raw total energy
-10.5434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0845
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_597_spg2

Decomposition

Rb2Cd3 Rb8In11 Rb

Computed at

2024-04-19 13:59:53.092694

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: agm010040451).

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 agm010040451
data_agm010040451
_cell_length_a     14.61582
_cell_length_b     14.61582
_cell_length_c     14.61582
_cell_angle_alpha  20.13039
_cell_angle_beta   20.13039
_cell_angle_gamma  20.13039
_cell_volume       323.56308
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.12036 0.12036 0.12036 1.00000
  Rb3 Rb 0.87964 0.87964 0.87964 1.00000
  Cd1 Cd 0.26992 0.26992 0.26992 1.00000
  Cd2 Cd 0.73008 0.73008 0.73008 1.00000
  In1 In 0.39708 0.39708 0.39708 1.00000
  In2 In 0.60292 0.60292 0.60292 1.00000
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