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CsTeI5

Alexandria ALEX

Alex-ID: agm003759752 · Space group: Immm (#71)

Basic Information

Formula
CsTeI5
Alex-ID
agm003759752
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
751.52
ų
Cell a
9.0922
Å
Cell b
9.0922
Å
Cell c
12.1415
Å
α angle
70.63
°
β angle
70.63
°
γ angle
53.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTeI5
Cs
2.00 · 14.3%
Te
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.4987
eV/atom
Corrected total energy
-30.4788
eV
Raw total energy
-30.4788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
10.0414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_422_spg15

Decomposition

TeI4 Cs2TeI6

Computed at

2022-04-24 14:20:07.836132

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: agm003759752).

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 agm003759752
data_agm003759752
_cell_length_a     9.09217
_cell_length_b     9.09217
_cell_length_c     12.14152
_cell_angle_alpha  70.62643
_cell_angle_beta   70.62643
_cell_angle_gamma  53.76535
_cell_volume       751.51872
_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 0.50025 0.49975 0.25000 1.00000
  Cs2 Cs 0.49975 0.50025 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  I1 I 0.11948 0.60600 0.06811 1.00000
  I2 I 0.11691 0.60676 0.56868 1.00000
  I3 I 0.60600 0.11948 0.56811 1.00000
  I4 I 0.00009 0.99991 0.25000 1.00000
  I5 I 0.39324 0.88309 0.93132 1.00000
  I6 I 0.60676 0.11691 0.06868 1.00000
  I7 I 0.99991 0.00009 0.75000 1.00000
  I8 I 0.39400 0.88052 0.43189 1.00000
  I9 I 0.88309 0.39324 0.43132 1.00000
  I10 I 0.88052 0.39400 0.93189 1.00000
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