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CsTlGeCl4

Alexandria ALEX

Alex-ID: agm005048837 · Space group: I4mm (#107)

Basic Information

Formula
CsTlGeCl4
Alex-ID
agm005048837
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
235.83
ų
Cell a
5.2926
Å
Cell b
5.2926
Å
Cell c
9.2131
Å
α angle
106.69
°
β angle
106.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlGeCl4
Cs
1.00 · 14.3%
Tl
1.00 · 14.3%
Ge
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-1.5564
eV/atom
Corrected total energy
-23.7503
eV
Raw total energy
-23.7503
eV

Electronic Structure

Indirect band gap
1.7829
eV
Direct band gap
1.7902
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

TlCl CsGeCl3

Computed at

2022-07-31 16:52:08.079634

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: agm005048837).

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 agm005048837
data_agm005048837
_cell_length_a     5.29264
_cell_length_b     5.29264
_cell_length_c     9.21309
_cell_angle_alpha  106.69248
_cell_angle_beta   106.69248
_cell_angle_gamma  90.00000
_cell_volume       235.82538
_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 0.64292 0.64292 0.28583 1.00000
  Tl1 Tl 0.35485 0.35485 0.70971 1.00000
  Ge1 Ge 0.99266 0.99266 0.98531 1.00000
  Cl1 Cl 0.99322 0.49322 0.98643 1.00000
  Cl2 Cl 0.49322 0.99322 0.98643 1.00000
  Cl3 Cl 0.84701 0.84701 0.69403 1.00000
  Cl4 Cl 0.17612 0.17612 0.35225 1.00000
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