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Cs(Te3I)2

Alexandria ALEX

Alex-ID: agm003502017 · Space group: Immm (#71)

Basic Information

Formula
Cs(Te3I)2
Alex-ID
agm003502017
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
419.84
ų
Cell a
5.4716
Å
Cell b
9.4999
Å
Cell c
9.4999
Å
α angle
105.11
°
β angle
73.26
°
γ angle
73.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Te3I)2
Cs
1.00 · 11.1%
Te
6.00 · 66.7%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.2359
eV/atom
Corrected total energy
-24.9303
eV
Raw total energy
-24.9303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1547_spg8

Decomposition

Cs2TeI6 Te CsI

Computed at

2022-03-11 01:11:49.417543

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: agm003502017).

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 agm003502017
data_agm003502017
_cell_length_a     5.47161
_cell_length_b     9.49990
_cell_length_c     9.49990
_cell_angle_alpha  105.10548
_cell_angle_beta   73.25745
_cell_angle_gamma  73.25745
_cell_volume       419.83838
_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 1.00000 0.00000 0.00000 1.00000
  Te1 Te 0.30733 0.95988 0.42551 1.00000
  Te2 Te 0.69267 0.04012 0.57449 1.00000
  Te3 Te 0.69267 0.57449 0.04012 1.00000
  Te4 Te 0.50000 0.36366 0.63633 1.00000
  Te5 Te 0.50000 0.63633 0.36366 1.00000
  Te6 Te 0.30733 0.42551 0.95988 1.00000
  I1 I 0.22446 0.27572 0.27572 1.00000
  I2 I 0.77554 0.72428 0.72428 1.00000
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