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CsRb(TlCl3)2

Alexandria ALEX

Alex-ID: agm063085071 · Space group: R3 (#146)

Basic Information

Formula
CsRb(TlCl3)2
Alex-ID
agm063085071
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
355.17
ų
Cell a
7.8093
Å
Cell b
7.8093
Å
Cell c
7.8093
Å
α angle
62.45
°
β angle
62.45
°
γ angle
62.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb(TlCl3)2
Cs
1.00 · 10.0%
Rb
1.00 · 10.0%
Tl
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.6654
eV/atom
Corrected total energy
-30.7337
eV
Raw total energy
-30.7337
eV

Electronic Structure

Indirect band gap
1.5549
eV
Direct band gap
1.8318
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_369_spg155

Decomposition

RbTlCl3 CsTlCl3

Computed at

2024-11-07 04:01:41.437632

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: agm063085071).

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 agm063085071
data_agm063085071
_cell_length_a     7.80930
_cell_length_b     7.80930
_cell_length_c     7.80930
_cell_angle_alpha  62.45202
_cell_angle_beta   62.45202
_cell_angle_gamma  62.45202
_cell_volume       355.16973
_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
  Cs1 Cs 0.04387 0.04387 0.04387 1.00000
  Rb1 Rb 0.56525 0.56525 0.56525 1.00000
  Tl1 Tl 0.79783 0.79783 0.79783 1.00000
  Tl2 Tl 0.29749 0.29749 0.29749 1.00000
  Cl1 Cl 0.94288 0.10784 0.58113 1.00000
  Cl2 Cl 0.01029 0.63489 0.49883 1.00000
  Cl3 Cl 0.63489 0.49883 0.01029 1.00000
  Cl4 Cl 0.49883 0.01029 0.63489 1.00000
  Cl5 Cl 0.58113 0.94288 0.10784 1.00000
  Cl6 Cl 0.10784 0.58113 0.94288 1.00000
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