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Rb3(TlTe2)2

Alexandria ALEX

Alex-ID: agm005642233 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(TlTe2)2
Alex-ID
agm005642233
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
822.28
ų
Cell a
11.1552
Å
Cell b
7.8024
Å
Cell c
10.6328
Å
α angle
111.52
°
β angle
105.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(TlTe2)2
Rb
6.00 · 33.3%
Tl
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.6352
eV/atom
Corrected total energy
-51.8384
eV
Raw total energy
-51.8384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
4.6965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_690_spg15

Decomposition

Rb2Te3 Rb3TlTe3 Tl2Te

Computed at

2023-06-28 01:49:32.998829

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: agm005642233).

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 agm005642233
data_agm005642233
_cell_length_a     11.15521
_cell_length_b     7.80242
_cell_length_c     10.63276
_cell_angle_alpha  111.52482
_cell_angle_beta   105.99403
_cell_angle_gamma  90.00020
_cell_volume       822.27710
_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 0.12149 0.77353 0.71743 1.00000
  Rb2 Rb 0.37851 0.05610 0.28257 1.00000
  Rb3 Rb 0.87851 0.22647 0.28257 1.00000
  Rb4 Rb 0.62149 0.94390 0.71743 1.00000
  Rb5 Rb 0.75000 0.56126 1.00000 1.00000
  Rb6 Rb 0.25000 0.43874 0.00000 1.00000
  Tl1 Tl 0.59565 0.51368 0.36149 1.00000
  Tl2 Tl 0.90435 0.15219 0.63851 1.00000
  Tl3 Tl 0.40435 0.48632 0.63851 1.00000
  Tl4 Tl 0.09565 0.84781 0.36149 1.00000
  Te1 Te 0.45985 0.80226 0.93396 1.00000
  Te2 Te 0.04015 0.86830 0.06604 1.00000
  Te3 Te 0.54015 0.19774 0.06604 1.00000
  Te4 Te 0.95985 0.13170 0.93396 1.00000
  Te5 Te 0.84144 0.74623 0.40297 1.00000
  Te6 Te 0.65856 0.34326 0.59703 1.00000
  Te7 Te 0.15856 0.25377 0.59703 1.00000
  Te8 Te 0.34144 0.65674 0.40297 1.00000
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