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Rb(Tl3Te2)2

Alexandria ALEX

Alex-ID: agm003661952 · Space group: I-42m (#121)

Basic Information

Formula
Rb(Tl3Te2)2
Alex-ID
agm003661952
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
456.35
ų
Cell a
8.7530
Å
Cell b
8.7530
Å
Cell c
8.7530
Å
α angle
86.02
°
β angle
122.32
°
γ angle
122.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Tl3Te2)2
Rb
1.00 · 9.1%
Tl
6.00 · 54.5%
Te
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.3241
eV/atom
Corrected total energy
-31.2968
eV
Raw total energy
-31.2968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Rb2Te3 Rb3TlTe3 Tl2Te

Computed at

2022-04-08 13:08:53.169908

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: agm003661952).

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 agm003661952
data_agm003661952
_cell_length_a     8.75302
_cell_length_b     8.75302
_cell_length_c     8.75302
_cell_angle_alpha  86.02291
_cell_angle_beta   122.32213
_cell_angle_gamma  122.32213
_cell_volume       456.35470
_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 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.80272 0.47359 1.00000
  Tl2 Tl 0.00000 0.47359 0.80272 1.00000
  Tl3 Tl 0.67087 0.19728 0.19728 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Tl5 Tl 0.32914 0.52641 0.52641 1.00000
  Tl6 Tl 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.14703 0.59203 1.00000
  Te2 Te 0.55500 0.40797 0.40797 1.00000
  Te3 Te 0.00000 0.59203 0.14703 1.00000
  Te4 Te 0.44500 0.85297 0.85297 1.00000
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