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RbTlCl2

Alexandria ALEX

Alex-ID: agm005243141 · Space group: Fd-3m (#227)

Basic Information

Formula
RbTlCl2
Alex-ID
agm005243141
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
575.51
ų
Cell a
9.3366
Å
Cell b
9.3366
Å
Cell c
9.3366
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlCl2
Rb
4.00 · 25.0%
Tl
4.00 · 25.0%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.7757
eV/atom
Corrected total energy
-51.7777
eV
Raw total energy
-51.7777
eV

Electronic Structure

Indirect band gap
4.0069
eV
Direct band gap
4.0069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

RbTlCl2

Computed at

2023-05-07 02:07:14.736489

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: agm005243141).

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 agm005243141
data_agm005243141
_cell_length_a     9.33660
_cell_length_b     9.33660
_cell_length_c     9.33660
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       575.50744
_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 0.62500 0.12500 0.12500 1.00000
  Rb2 Rb 0.12500 0.62500 0.12500 1.00000
  Rb3 Rb 0.12500 0.12500 0.62500 1.00000
  Rb4 Rb 0.12500 0.12500 0.12500 1.00000
  Tl1 Tl 0.12500 0.62500 0.62500 1.00000
  Tl2 Tl 0.62500 0.12500 0.62500 1.00000
  Tl3 Tl 0.62500 0.62500 0.12500 1.00000
  Tl4 Tl 0.62500 0.62500 0.62500 1.00000
  Cl1 Cl 0.87362 0.87362 0.87362 1.00000
  Cl2 Cl 0.87362 0.87362 0.37913 1.00000
  Cl3 Cl 0.87087 0.37638 0.37638 1.00000
  Cl4 Cl 0.37638 0.37638 0.37638 1.00000
  Cl5 Cl 0.37638 0.87087 0.37638 1.00000
  Cl6 Cl 0.37638 0.37638 0.87087 1.00000
  Cl7 Cl 0.37913 0.87362 0.87362 1.00000
  Cl8 Cl 0.87362 0.37913 0.87362 1.00000
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