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Rb5(TlSe2)2

Alexandria ALEX

Alex-ID: agm005675058 · Space group: C2/m (#12)

Basic Information

Formula
Rb5(TlSe2)2
Alex-ID
agm005675058
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
477.24
ų
Cell a
5.2225
Å
Cell b
9.8228
Å
Cell c
9.9418
Å
α angle
103.61
°
β angle
105.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(TlSe2)2
Rb
5.00 · 45.5%
Tl
2.00 · 18.2%
Se
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.8279
eV/atom
Corrected total energy
-32.6398
eV
Raw total energy
-32.6398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1022_spg12

Decomposition

RbTlSe Rb3TlSe3 Rb2Se

Computed at

2023-06-22 14:14:11.262384

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: agm005675058).

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 agm005675058
data_agm005675058
_cell_length_a     5.22250
_cell_length_b     9.82285
_cell_length_c     9.94176
_cell_angle_alpha  103.61452
_cell_angle_beta   105.22766
_cell_angle_gamma  90.00000
_cell_volume       477.23614
_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 0.84296 0.52682 0.68592 1.00000
  Rb2 Rb 0.15704 0.47318 0.31408 1.00000
  Rb3 Rb 0.82266 0.07445 0.64532 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.17734 0.92555 0.35468 1.00000
  Tl1 Tl 0.45392 0.34713 0.90784 1.00000
  Tl2 Tl 0.54608 0.65287 0.09216 1.00000
  Se1 Se 0.29924 0.27921 0.59848 1.00000
  Se2 Se 0.00680 0.76144 0.01361 1.00000
  Se3 Se 0.70076 0.72079 0.40152 1.00000
  Se4 Se 0.99320 0.23856 0.98639 1.00000
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