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Cs(TlCl2)2

Alexandria ALEX

Alex-ID: agm096577065 · Space group: Cm (#8)

Basic Information

Formula
Cs(TlCl2)2
Alex-ID
agm096577065
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
261.13
ų
Cell a
5.5501
Å
Cell b
5.5133
Å
Cell c
9.2187
Å
α angle
72.71
°
β angle
76.45
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(TlCl2)2
Cs
1.00 · 14.3%
Tl
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-1.5230
eV/atom
Corrected total energy
-21.2657
eV
Raw total energy
-21.2657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_168_spg1

Decomposition

CsTlCl3 TlCl

Computed at

2025-04-10 16:01:35

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: agm096577065).

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 agm096577065
data_agm096577065
_cell_length_a     5.55010
_cell_length_b     5.51332
_cell_length_c     9.21869
_cell_angle_alpha  72.71389
_cell_angle_beta   76.44677
_cell_angle_gamma  89.95045
_cell_volume       261.12579
_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 0.75304 0.35598 0.92746 1.00000
  Tl1 Tl 0.15245 0.71496 0.21321 1.00000
  Tl2 Tl 0.39806 0.06204 0.51902 1.00000
  Cl1 Cl 0.30405 0.88614 0.87174 1.00000
  Cl2 Cl 0.14368 0.21454 0.21412 1.00000
  Cl3 Cl 0.09159 0.54921 0.54626 1.00000
  Cl4 Cl 0.65713 0.71713 0.20818 1.00000
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