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Rb5(Tl6Cd)2

Alexandria ALEX

Alex-ID: agm005684070 · Space group: C2/m (#12)

Basic Information

Formula
Rb5(Tl6Cd)2
Alex-ID
agm005684070
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
722.53
ų
Cell a
9.1406
Å
Cell b
9.0645
Å
Cell c
9.8278
Å
α angle
62.54
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(Tl6Cd)2
Rb
5.00 · 26.3%
Tl
12.00 · 63.2%
Cd
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.0426
eV/atom
Corrected total energy
-35.8897
eV
Raw total energy
-35.8897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_262_spg12

Decomposition

Rb5Tl11Cd2 Tl

Computed at

2023-06-26 10:22:43.088670

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: agm005684070).

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 agm005684070
data_agm005684070
_cell_length_a     9.14063
_cell_length_b     9.06450
_cell_length_c     9.82781
_cell_angle_alpha  62.53765
_cell_angle_beta   90.01947
_cell_angle_gamma  89.99999
_cell_volume       722.52732
_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 0.51970 0.76270 0.47461 1.00000
  Rb2 Rb 0.98382 0.72113 0.55773 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.01618 0.27887 0.44227 1.00000
  Rb5 Rb 0.48030 0.23730 0.52539 1.00000
  Tl1 Tl 0.12672 0.06804 0.86392 1.00000
  Tl2 Tl 0.79938 0.28863 0.77993 1.00000
  Tl3 Tl 0.79938 0.93144 0.77993 1.00000
  Tl4 Tl 0.28707 0.41487 0.79216 1.00000
  Tl5 Tl 0.28707 0.79297 0.79216 1.00000
  Tl6 Tl 0.65033 0.55896 0.88208 1.00000
  Tl7 Tl 0.34967 0.44104 0.11792 1.00000
  Tl8 Tl 0.71293 0.58513 0.20784 1.00000
  Tl9 Tl 0.71293 0.20703 0.20784 1.00000
  Tl10 Tl 0.20062 0.71137 0.22007 1.00000
  Tl11 Tl 0.20062 0.06856 0.22007 1.00000
  Tl12 Tl 0.87328 0.93196 0.13608 1.00000
  Cd1 Cd 0.00000 0.65775 0.00000 1.00000
  Cd2 Cd 1.00000 0.34225 1.00000 1.00000
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