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Rb3(TlSn2)2

Alexandria ALEX

Alex-ID: agm005672159 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(TlSn2)2
Alex-ID
agm005672159
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.57
ų
Cell a
5.1592
Å
Cell b
7.4650
Å
Cell c
9.5841
Å
α angle
83.96
°
β angle
74.39
°
γ angle
69.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(TlSn2)2
Rb
3.00 · 33.3%
Tl
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.1297
eV/atom
Corrected total energy
-24.8140
eV
Raw total energy
-24.8140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_547_spg12

Decomposition

RbSn2 Tl RbSn

Computed at

2023-06-28 01:22:27.013610

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: agm005672159).

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 agm005672159
data_agm005672159
_cell_length_a     5.15920
_cell_length_b     7.46505
_cell_length_c     9.58411
_cell_angle_alpha  83.96123
_cell_angle_beta   74.38606
_cell_angle_gamma  69.78418
_cell_volume       333.56815
_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 0.29409 0.77063 0.64118 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.70591 0.22937 0.35882 1.00000
  Tl1 Tl 0.48008 0.80870 0.23114 1.00000
  Tl2 Tl 0.51992 0.19130 0.76886 1.00000
  Sn1 Sn 0.24752 0.42885 0.07612 1.00000
  Sn2 Sn 0.75248 0.57115 0.92388 1.00000
  Sn3 Sn 0.99968 0.36517 0.63546 1.00000
  Sn4 Sn 0.00032 0.63483 0.36454 1.00000
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