Navigation

HEAS Data Platform · Materials Science Database

Rb2Tl3SnCl6

Alexandria ALEX

Alex-ID: agm004635455 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Tl3SnCl6
Alex-ID
agm004635455
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
415.40
ų
Cell a
7.7548
Å
Cell b
7.7548
Å
Cell c
8.4495
Å
α angle
99.03
°
β angle
99.03
°
γ angle
120.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl3SnCl6
Rb
2.00 · 16.7%
Tl
3.00 · 25.0%
Sn
1.00 · 8.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-1.4507
eV/atom
Corrected total energy
-37.9685
eV
Raw total energy
-37.9685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

RbTl3Cl4 RbTlCl2 RbSnCl3 Sn

Computed at

2022-06-27 01:25:02.053054

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: agm004635455).

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 agm004635455
data_agm004635455
_cell_length_a     7.75481
_cell_length_b     7.75481
_cell_length_c     8.44954
_cell_angle_alpha  99.02665
_cell_angle_beta   99.02665
_cell_angle_gamma  120.49210
_cell_volume       415.39906
_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 0.33566 0.66434 0.00000 1.00000
  Rb2 Rb 0.66434 0.33566 0.00000 1.00000
  Tl1 Tl 0.17280 0.82720 0.50000 1.00000
  Tl2 Tl 0.82720 0.17280 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92563 0.62682 0.77799 1.00000
  Cl2 Cl 0.78314 0.78314 0.23526 1.00000
  Cl3 Cl 0.07437 0.37318 0.22201 1.00000
  Cl4 Cl 0.62682 0.92563 0.77799 1.00000
  Cl5 Cl 0.21686 0.21686 0.76474 1.00000
  Cl6 Cl 0.37318 0.07437 0.22201 1.00000
Get direct link