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Rb3Tl7Sn4

Alexandria ALEX

Alex-ID: agm008779902 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Tl7Sn4
Alex-ID
agm008779902
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
484.24
ų
Cell a
10.4669
Å
Cell b
10.4669
Å
Cell c
11.7761
Å
α angle
53.30
°
β angle
53.30
°
γ angle
28.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tl7Sn4
Rb
3.00 · 21.4%
Tl
7.00 · 50.0%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.0870
eV/atom
Corrected total energy
-36.6959
eV
Raw total energy
-36.6959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0484
eV
DOS at Fermi level
6.2874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_81_spg12

Decomposition

RbSn2 Tl RbSn

Computed at

2024-05-10 14:19:45.659790

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: agm008779902).

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 agm008779902
data_agm008779902
_cell_length_a     10.46693
_cell_length_b     10.46693
_cell_length_c     11.77613
_cell_angle_alpha  53.29515
_cell_angle_beta   53.29515
_cell_angle_gamma  28.47473
_cell_volume       484.24475
_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 0.30970 0.30970 0.19101 1.00000
  Rb2 Rb 0.69030 0.69030 0.80899 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.31973 0.31973 0.81536 1.00000
  Tl2 Tl 0.50483 0.50483 0.19690 1.00000
  Tl3 Tl 0.83527 0.83527 0.38714 1.00000
  Tl4 Tl 0.68027 0.68027 0.18464 1.00000
  Tl5 Tl 0.16473 0.16473 0.61286 1.00000
  Tl6 Tl 0.00000 0.00000 0.00000 1.00000
  Tl7 Tl 0.49517 0.49517 0.80310 1.00000
  Sn1 Sn 0.65120 0.65120 0.47699 1.00000
  Sn2 Sn 0.34880 0.34880 0.52301 1.00000
  Sn3 Sn 0.86388 0.86388 0.90733 1.00000
  Sn4 Sn 0.13612 0.13612 0.09267 1.00000
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