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Cs2ZrI5Cl

Alexandria ALEX

Alex-ID: agm005168022 · Space group: I4mm (#107)

Basic Information

Formula
Cs2ZrI5Cl
Alex-ID
agm005168022
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
419.54
ų
Cell a
8.3656
Å
Cell b
8.3656
Å
Cell c
8.3656
Å
α angle
91.59
°
β angle
119.08
°
γ angle
119.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrI5Cl
Cs
2.00 · 22.2%
Zr
1.00 · 11.1%
I
5.00 · 55.6%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.4344
eV/atom
Corrected total energy
-32.1751
eV
Raw total energy
-32.1751
eV

Electronic Structure

Indirect band gap
1.7720
eV
Direct band gap
1.8162
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

Cs2ZrCl6 Cs2ZrI6

Computed at

2023-01-20 00:08:17.380525

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: agm005168022).

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 agm005168022
data_agm005168022
_cell_length_a     8.36563
_cell_length_b     8.36563
_cell_length_c     8.36563
_cell_angle_alpha  91.59431
_cell_angle_beta   119.08383
_cell_angle_gamma  119.08383
_cell_volume       419.53848
_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 0.50000 0.24747 0.74747 1.00000
  Cs2 Cs 0.50000 0.74747 0.24747 1.00000
  Zr1 Zr 1.00000 0.99265 0.99265 1.00000
  I1 I 0.48324 0.23872 0.23872 1.00000
  I2 I 0.51676 0.75548 0.75548 1.00000
  I3 I 0.00000 0.75548 0.23872 1.00000
  I4 I 0.00000 0.23872 0.75548 1.00000
  I5 I 1.00000 0.24128 0.24128 1.00000
  Cl1 Cl 0.00000 0.78276 0.78276 1.00000
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