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Rb2CdIn3

Alexandria ALEX

Alex-ID: agm032189745 · Space group: P-1 (#2)

Basic Information

Formula
Rb2CdIn3
Alex-ID
agm032189745
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
524.47
ų
Cell a
5.0383
Å
Cell b
7.3604
Å
Cell c
15.4573
Å
α angle
77.67
°
β angle
81.07
°
γ angle
70.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CdIn3
Rb
4.00 · 33.3%
Cd
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.0202
eV/atom
Corrected total energy
-22.5775
eV
Raw total energy
-22.5775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
6.6217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_793_spg2

Decomposition

RbCd11 Rb8In11 RbIn4

Computed at

2025-04-14 06:47:04

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: agm032189745).

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 agm032189745
data_agm032189745
_cell_length_a     5.03831
_cell_length_b     7.36037
_cell_length_c     15.45731
_cell_angle_alpha  77.67406
_cell_angle_beta   81.07343
_cell_angle_gamma  70.11155
_cell_volume       524.47251
_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 0.50000 0.50000 1.00000
  Rb2 Rb 0.63234 0.51358 0.21494 1.00000
  Rb3 Rb 0.36766 0.48642 0.78506 1.00000
  Rb4 Rb 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.66624 0.04760 0.62672 1.00000
  Cd2 Cd 0.33376 0.95240 0.37328 1.00000
  In1 In 0.71026 0.14147 0.43092 1.00000
  In2 In 0.36296 0.09629 0.17076 1.00000
  In3 In 0.09764 0.07243 0.73807 1.00000
  In4 In 0.90236 0.92757 0.26193 1.00000
  In5 In 0.63704 0.90371 0.82924 1.00000
  In6 In 0.28974 0.85853 0.56908 1.00000
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