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Cs4TeI5

Alexandria ALEX

Alex-ID: agm003660194 · Space group: I4 (#79)

Basic Information

Formula
Cs4TeI5
Alex-ID
agm003660194
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
567.77
ų
Cell a
7.5610
Å
Cell b
9.4543
Å
Cell c
9.4543
Å
α angle
80.80
°
β angle
66.43
°
γ angle
66.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4TeI5
Cs
4.00 · 40.0%
Te
1.00 · 10.0%
I
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1957
eV/atom
Formation energy
-1.0719
eV/atom
Corrected total energy
-25.0369
eV
Raw total energy
-25.0369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3475
Total magnetisation
2.1187
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Cs2TeI6 Te CsI

Computed at

2022-04-08 06:05:46.108873

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: agm003660194).

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 agm003660194
data_agm003660194
_cell_length_a     7.56100
_cell_length_b     9.45433
_cell_length_c     9.45433
_cell_angle_alpha  80.79916
_cell_angle_beta   66.42998
_cell_angle_gamma  66.42998
_cell_volume       567.77139
_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 0.39808 0.39867 0.79997 1.00000
  Cs2 Cs 0.79675 0.79997 0.60133 1.00000
  Cs3 Cs 0.19805 0.20003 0.39867 1.00000
  Cs4 Cs 0.59672 0.60133 0.20003 1.00000
  Te1 Te 0.99552 0.00000 0.00000 1.00000
  I1 I 0.90220 0.38544 0.80569 1.00000
  I2 I 0.28764 0.80569 0.61456 1.00000
  I3 I 0.70789 0.19431 0.38544 1.00000
  I4 I 0.09333 0.61456 0.19431 1.00000
  I5 I 0.53413 1.00000 1.00000 1.00000
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