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Cs2TlCl9

Alexandria ALEX

Alex-ID: agm101997151 · Space group: P1 (#1)

Basic Information

Formula
Cs2TlCl9
Alex-ID
agm101997151
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
451.85
ų
Cell a
5.8824
Å
Cell b
9.9016
Å
Cell c
9.3649
Å
α angle
124.03
°
β angle
90.88
°
γ angle
88.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlCl9
Cs
2.00 · 16.7%
Tl
1.00 · 8.3%
Cl
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-1.3100
eV/atom
Corrected total energy
-31.0833
eV
Raw total energy
-31.0833
eV

Electronic Structure

Indirect band gap
2.4811
eV
Direct band gap
2.5233
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_584_spg1

Decomposition

CsCl5 CsTlCl4

Computed at

2025-05-19 09:09:27

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: agm101997151).

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 agm101997151
data_agm101997151
_cell_length_a     5.88238
_cell_length_b     9.90165
_cell_length_c     9.36489
_cell_angle_alpha  124.02558
_cell_angle_beta   90.87993
_cell_angle_gamma  88.20151
_cell_volume       451.84706
_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 0.13930 0.32539 0.66125 1.00000
  Cs2 Cs 0.66575 0.64644 0.32579 1.00000
  Tl1 Tl 0.69914 0.01689 0.97934 1.00000
  Cl1 Cl 0.58920 0.29709 0.90128 1.00000
  Cl2 Cl 0.15268 0.69579 0.11490 1.00000
  Cl3 Cl 0.03129 0.31014 0.25271 1.00000
  Cl4 Cl 0.56059 0.61645 0.69545 1.00000
  Cl5 Cl 0.91185 0.91649 0.24726 1.00000
  Cl6 Cl 0.28388 0.78135 0.68399 1.00000
  Cl7 Cl 0.30040 0.30542 0.08211 1.00000
  Cl8 Cl 0.01302 0.94759 0.66993 1.00000
  Cl9 Cl 0.65292 0.14096 0.38598 1.00000
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