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Rb2Cd6In

Alexandria ALEX

Alex-ID: agm005665014 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Rb2Cd6In
Alex-ID
agm005665014
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
275.06
ų
Cell a
6.9537
Å
Cell b
6.7575
Å
Cell c
6.7588
Å
α angle
119.99
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd6In
Rb
2.00 · 22.2%
Cd
6.00 · 66.7%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.0425
eV/atom
Corrected total energy
-10.6289
eV
Raw total energy
-10.6289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Rb2Cd3 Rb8In11 Rb3Cd16

Computed at

2023-07-12 22:19:00.932806

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: agm005665014).

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 agm005665014
data_agm005665014
_cell_length_a     6.95373
_cell_length_b     6.75754
_cell_length_c     6.75876
_cell_angle_alpha  119.99404
_cell_angle_beta   89.99174
_cell_angle_gamma  90.00000
_cell_volume       275.06174
_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 0.86710 0.66662 0.33323 1.00000
  Rb2 Rb 0.13290 0.33338 0.66677 1.00000
  Cd1 Cd 0.34431 0.35454 0.17732 1.00000
  Cd2 Cd 0.34430 0.82253 0.64506 1.00000
  Cd3 Cd 0.34431 0.82277 0.17732 1.00000
  Cd4 Cd 0.65569 0.64546 0.82268 1.00000
  Cd5 Cd 0.65570 0.17747 0.35494 1.00000
  Cd6 Cd 0.65569 0.17723 0.82268 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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