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CsTeCl3

Alexandria ALEX

Alex-ID: agm005756004 · Space group: P-1 (#2)

Basic Information

Formula
CsTeCl3
Alex-ID
agm005756004
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
441.30
ų
Cell a
9.7327
Å
Cell b
7.4450
Å
Cell c
10.5243
Å
α angle
65.96
°
β angle
55.47
°
γ angle
104.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTeCl3
Cs
2.00 · 20.0%
Te
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-1.4268
eV/atom
Corrected total energy
-29.7873
eV
Raw total energy
-29.7873
eV

Electronic Structure

Indirect band gap
1.3912
eV
Direct band gap
1.4080
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7562_spg2

Decomposition

Cs2TeCl6 Te

Computed at

2023-07-03 09:24:28.112409

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: agm005756004).

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 agm005756004
data_agm005756004
_cell_length_a     9.73273
_cell_length_b     7.44498
_cell_length_c     10.52426
_cell_angle_alpha  65.95948
_cell_angle_beta   55.46666
_cell_angle_gamma  104.46681
_cell_volume       441.30298
_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 0.77639 0.42447 0.32046 1.00000
  Cs2 Cs 0.32684 0.10150 0.14306 1.00000
  Te1 Te 0.04838 0.26466 0.58897 1.00000
  Te2 Te 0.05482 0.26130 0.87455 1.00000
  Cl1 Cl 0.26073 0.54614 0.20380 1.00000
  Cl2 Cl 0.82261 0.39033 0.97280 1.00000
  Cl3 Cl 0.26460 0.08820 0.84278 1.00000
  Cl4 Cl 0.83856 0.43772 0.62076 1.00000
  Cl5 Cl 0.84248 0.97984 0.25973 1.00000
  Cl6 Cl 0.28061 0.13563 0.49071 1.00000
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