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Rb2Cd3In5

Alexandria ALEX

Alex-ID: agm005587263 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Rb2Cd3In5
Alex-ID
agm005587263
Elements
3
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
318.72
ų
Cell a
5.0177
Å
Cell b
5.0177
Å
Cell c
12.6591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd3In5
Rb
2.00 · 20.0%
Cd
3.00 · 30.0%
In
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.0662
eV/atom
Corrected total energy
-19.2158
eV
Raw total energy
-19.2158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_15_spg115

Decomposition

RbCd11 Rb8In11 RbIn4

Computed at

2023-06-25 05:28:14.901213

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: agm005587263).

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 agm005587263
data_agm005587263
_cell_length_a     5.01766
_cell_length_b     5.01766
_cell_length_c     12.65905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.71613
_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 0.50000 0.00000 0.25284 1.00000
  Rb2 Rb 0.00000 0.50000 0.74716 1.00000
  Cd1 Cd 0.50000 0.00000 0.62930 1.00000
  Cd2 Cd 0.00000 0.50000 0.37070 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.86098 1.00000
  In4 In 0.00000 0.50000 0.13902 1.00000
  In5 In 0.50000 0.50000 0.50000 1.00000
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