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Rb(Tl2Te)2

Alexandria ALEX

Alex-ID: agm096344740 · Space group: P1 (#1)

Basic Information

Formula
Rb(Tl2Te)2
Alex-ID
agm096344740
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
271.39
ų
Cell a
5.6061
Å
Cell b
7.2718
Å
Cell c
7.5639
Å
α angle
62.00
°
β angle
91.84
°
γ angle
94.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Tl2Te)2
Rb
1.00 · 14.3%
Tl
4.00 · 57.1%
Te
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.3382
eV/atom
Corrected total energy
-19.0836
eV
Raw total energy
-19.0836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_412_spg71

Decomposition

RbTlTe Tl2Te Tl

Computed at

2025-04-11 12:29:34

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: agm096344740).

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 agm096344740
data_agm096344740
_cell_length_a     5.60609
_cell_length_b     7.27180
_cell_length_c     7.56393
_cell_angle_alpha  61.99721
_cell_angle_beta   91.84064
_cell_angle_gamma  94.54231
_cell_volume       271.39393
_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 0.04951 0.72270 0.99226 1.00000
  Tl1 Tl 0.48566 0.28861 0.21534 1.00000
  Tl2 Tl 0.97718 0.23922 0.52376 1.00000
  Tl3 Tl 0.99597 0.78258 0.44660 1.00000
  Tl4 Tl 0.49709 0.37802 0.68958 1.00000
  Te1 Te 0.95459 0.21631 0.99593 1.00000
  Te2 Te 0.54000 0.87256 0.63654 1.00000
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