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RbTl2Cl3

Alexandria ALEX

Alex-ID: agm032608866 · Space group: I4/mmm (#139)

Basic Information

Formula
RbTl2Cl3
Alex-ID
agm032608866
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
212.09
ų
Cell a
10.3728
Å
Cell b
10.3728
Å
Cell c
10.3728
Å
α angle
154.14
°
β angle
154.14
°
γ angle
36.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl2Cl3
Rb
1.00 · 16.7%
Tl
2.00 · 33.3%
Cl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.6239
eV/atom
Corrected total energy
-19.2053
eV
Raw total energy
-19.2053
eV

Electronic Structure

Indirect band gap
3.2316
eV
Direct band gap
3.2316
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

RbTl3Cl4 RbTlCl2

Computed at

2024-09-26 00:43:51.241139

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: agm032608866).

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 agm032608866
data_agm032608866
_cell_length_a     10.37278
_cell_length_b     10.37278
_cell_length_c     10.37278
_cell_angle_alpha  154.13611
_cell_angle_beta   154.13611
_cell_angle_gamma  36.90180
_cell_volume       212.09083
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66723 0.66723 0.00000 1.00000
  Tl2 Tl 0.33277 0.33277 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.83137 0.83137 0.00000 1.00000
  Cl3 Cl 0.16863 0.16863 0.00000 1.00000
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