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Rb(Tl3Se2)2

Alexandria ALEX

Alex-ID: agm003661804 · Space group: P-6m2 (#187)

Basic Information

Formula
Rb(Tl3Se2)2
Alex-ID
agm003661804
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
357.78
ų
Cell a
4.6771
Å
Cell b
9.3984
Å
Cell c
9.3984
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Tl3Se2)2
Rb
1.00 · 9.1%
Tl
6.00 · 54.5%
Se
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.4172
eV/atom
Corrected total energy
-33.7173
eV
Raw total energy
-33.7173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

RbTlSe2 Rb3TlSe3 Tl2Se

Computed at

2022-04-08 13:01:48.311897

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: agm003661804).

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 agm003661804
data_agm003661804
_cell_length_a     4.67708
_cell_length_b     9.39836
_cell_length_c     9.39836
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.77505
_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 0.54344 0.08688 1.00000
  Tl2 Tl 0.50000 0.60490 0.80245 1.00000
  Tl3 Tl 0.00000 0.54344 0.45656 1.00000
  Tl4 Tl 0.00000 0.91312 0.45656 1.00000
  Tl5 Tl 0.50000 0.19755 0.80245 1.00000
  Tl6 Tl 0.50000 0.19755 0.39511 1.00000
  Se1 Se 0.50000 0.83160 0.66320 1.00000
  Se2 Se 0.50000 0.33680 0.16840 1.00000
  Se3 Se 0.50000 0.83160 0.16840 1.00000
  Se4 Se 0.00000 0.33333 0.66667 1.00000
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