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Cs2TlCl3

Alexandria ALEX

Alex-ID: agm033446891 · Space group: C2/m (#12)

Basic Information

Formula
Cs2TlCl3
Alex-ID
agm033446891
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
489.55
ų
Cell a
10.8792
Å
Cell b
10.8792
Å
Cell c
9.7320
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlCl3
Cs
4.00 · 33.3%
Tl
2.00 · 16.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.9386
eV/atom
Corrected total energy
-38.9447
eV
Raw total energy
-38.9447
eV

Electronic Structure

Indirect band gap
4.0179
eV
Direct band gap
4.0922
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

TlCl CsCl

Computed at

2025-02-27 03:47:53

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: agm033446891).

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 agm033446891
data_agm033446891
_cell_length_a     10.87924
_cell_length_b     10.87924
_cell_length_c     9.73201
_cell_angle_alpha  77.07592
_cell_angle_beta   102.92408
_cell_angle_gamma  154.10912
_cell_volume       489.54603
_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 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.16643 0.83357 0.33122 1.00000
  Cs3 Cs 0.83357 0.16643 0.66878 1.00000
  Cs4 Cs 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.16933 0.83067 0.83714 1.00000
  Tl2 Tl 0.83067 0.16933 0.16286 1.00000
  Cl1 Cl 0.66808 0.33192 0.59788 1.00000
  Cl2 Cl 0.32728 0.67272 0.92751 1.00000
  Cl3 Cl 0.33192 0.66808 0.40212 1.00000
  Cl4 Cl 0.99511 0.00489 0.24602 1.00000
  Cl5 Cl 0.00489 0.99511 0.75398 1.00000
  Cl6 Cl 0.67272 0.32728 0.07249 1.00000
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