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Cs(Te2Cl)4

Alexandria ALEX

Alex-ID: agm097779176 · Space group: P1 (#1)

Basic Information

Formula
Cs(Te2Cl)4
Alex-ID
agm097779176
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
667.15
ų
Cell a
5.5205
Å
Cell b
10.6835
Å
Cell c
13.5035
Å
α angle
58.04
°
β angle
98.46
°
γ angle
97.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Te2Cl)4
Cs
1.00 · 7.7%
Te
8.00 · 61.5%
Cl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-0.5107
eV/atom
Corrected total energy
-37.6440
eV
Raw total energy
-37.6440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1538_spg1

Decomposition

Cs2TeCl6 TeCl4 Te

Computed at

2025-06-12 17:55:45

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: agm097779176).

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 agm097779176
data_agm097779176
_cell_length_a     5.52047
_cell_length_b     10.68351
_cell_length_c     13.50346
_cell_angle_alpha  58.04369
_cell_angle_beta   98.46014
_cell_angle_gamma  97.37154
_cell_volume       667.15223
_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 0.87229 0.89406 0.12490 1.00000
  Te1 Te 0.52012 0.33408 0.94965 1.00000
  Te2 Te 0.32967 0.55669 0.43119 1.00000
  Te3 Te 0.43111 0.74732 0.65828 1.00000
  Te4 Te 0.31843 0.10657 0.72566 1.00000
  Te5 Te 0.40408 0.91307 0.42029 1.00000
  Te6 Te 0.26076 0.27900 0.47268 1.00000
  Te7 Te 0.43746 0.41292 0.72141 1.00000
  Te8 Te 0.67923 0.95078 0.72300 1.00000
  Cl1 Cl 0.32755 0.92656 0.97664 1.00000
  Cl2 Cl 0.10152 0.28040 0.01235 1.00000
  Cl3 Cl 0.83298 0.60123 0.41646 1.00000
  Cl4 Cl 0.98480 0.99732 0.36750 1.00000
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