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Rb3Th2TlTe6

Alexandria ALEX

Alex-ID: agm041069428 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Th2TlTe6
Alex-ID
agm041069428
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
501.22
ų
Cell a
8.2713
Å
Cell b
8.2713
Å
Cell c
8.8955
Å
α angle
81.05
°
β angle
98.95
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Th2TlTe6
Rb
3.00 · 25.0%
Th
2.00 · 16.7%
Tl
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1398
eV/atom
Corrected total energy
-52.6412
eV
Raw total energy
-52.6412
eV

Electronic Structure

Indirect band gap
1.8673
eV
Direct band gap
2.0250
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_529_spg12

Decomposition

Rb3Th2TlTe6

Computed at

2025-01-19 04:22:42

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: agm041069428).

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 agm041069428
data_agm041069428
_cell_length_a     8.27134
_cell_length_b     8.27134
_cell_length_c     8.89553
_cell_angle_alpha  81.04851
_cell_angle_beta   98.95149
_cell_angle_gamma  60.05801
_cell_volume       501.22186
_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 0.15602 0.15602 0.50000 1.00000
  Rb2 Rb 0.84398 0.84398 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.33206 0.33206 0.00000 1.00000
  Th2 Th 0.66794 0.66794 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.43266 0.93034 0.20668 1.00000
  Te2 Te 0.29427 0.70573 0.79728 1.00000
  Te3 Te 0.56734 0.06966 0.79332 1.00000
  Te4 Te 0.06966 0.56734 0.20668 1.00000
  Te5 Te 0.70573 0.29427 0.20272 1.00000
  Te6 Te 0.93034 0.43266 0.79332 1.00000
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