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Rb2Tl(SnSe2)2

Alexandria ALEX

Alex-ID: agm004559080 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Tl(SnSe2)2
Alex-ID
agm004559080
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.05
ų
Cell a
5.4181
Å
Cell b
8.8302
Å
Cell c
7.5080
Å
α angle
104.38
°
β angle
90.00
°
γ angle
107.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl(SnSe2)2
Rb
2.00 · 22.2%
Tl
1.00 · 11.1%
Sn
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.6473
eV/atom
Corrected total energy
-32.0953
eV
Raw total energy
-32.0953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_161_spg12

Decomposition

Rb4SnSe4 Tl2Se SnSe

Computed at

2022-06-19 20:47:52.430134

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: agm004559080).

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 agm004559080
data_agm004559080
_cell_length_a     5.41813
_cell_length_b     8.83017
_cell_length_c     7.50801
_cell_angle_alpha  104.37616
_cell_angle_beta   90.00000
_cell_angle_gamma  107.86627
_cell_volume       330.04550
_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 0.87052 0.74103 0.43773 1.00000
  Rb2 Rb 0.12948 0.25897 0.56227 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33009 0.66017 0.97170 1.00000
  Sn2 Sn 0.66991 0.33983 0.02830 1.00000
  Se1 Se 0.79618 0.59236 0.84669 1.00000
  Se2 Se 0.20382 0.40764 0.15331 1.00000
  Se3 Se 0.45822 0.91644 0.25370 1.00000
  Se4 Se 0.54178 0.08356 0.74630 1.00000
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