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Rb2Cd12In7

Alexandria ALEX

Alex-ID: agm005664091 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Rb2Cd12In7
Alex-ID
agm005664091
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
589.16
ų
Cell a
5.1631
Å
Cell b
11.4788
Å
Cell c
11.4788
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd12In7
Rb
2.00 · 9.5%
Cd
12.00 · 57.1%
In
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.0046
eV/atom
Corrected total energy
-32.5023
eV
Raw total energy
-32.5023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

RbCd11 CdIn6 RbIn4

Computed at

2023-06-21 09:38:41.896149

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: agm005664091).

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 agm005664091
data_agm005664091
_cell_length_a     5.16307
_cell_length_b     11.47876
_cell_length_c     11.47878
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00002
_cell_volume       589.15500
_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 0.22121 0.33333 0.66667 1.00000
  Rb2 Rb 0.77879 0.66667 0.33333 1.00000
  Cd1 Cd 0.21223 0.60798 0.04480 1.00000
  Cd2 Cd 0.21223 0.43682 0.39202 1.00000
  Cd3 Cd 0.21223 0.95520 0.56318 1.00000
  Cd4 Cd 0.78777 0.39202 0.95520 1.00000
  Cd5 Cd 0.78777 0.56318 0.60798 1.00000
  Cd6 Cd 0.78777 0.04480 0.43682 1.00000
  Cd7 Cd 0.17612 0.12835 0.25509 1.00000
  Cd8 Cd 0.17612 0.12675 0.87165 1.00000
  Cd9 Cd 0.17612 0.74490 0.87325 1.00000
  Cd10 Cd 0.82388 0.87165 0.74491 1.00000
  Cd11 Cd 0.82388 0.87325 0.12835 1.00000
  Cd12 Cd 0.82388 0.25510 0.12675 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.31792 0.88394 0.27763 1.00000
  In3 In 0.31792 0.39368 0.11606 1.00000
  In4 In 0.31792 0.72237 0.60631 1.00000
  In5 In 0.68208 0.11606 0.72237 1.00000
  In6 In 0.68208 0.60632 0.88394 1.00000
  In7 In 0.68208 0.27763 0.39369 1.00000
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