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Cs2ZrICl6

Alexandria ALEX

Alex-ID: agm004473085 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2ZrICl6
Alex-ID
agm004473085
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
421.93
ų
Cell a
8.6762
Å
Cell b
8.6762
Å
Cell c
8.3099
Å
α angle
58.53
°
β angle
58.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrICl6
Cs
2.00 · 20.0%
I
1.00 · 10.0%
Zr
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1879
eV/atom
Formation energy
-1.9628
eV/atom
Corrected total energy
-38.9623
eV
Raw total energy
-38.9623
eV

Electronic Structure

Indirect band gap
0.2563
eV
Direct band gap
0.3385
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Cs2ZrCl6 I

Computed at

2017-09-13 22:30:12

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: agm004473085).

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 agm004473085
data_agm004473085
_cell_length_a     8.67619
_cell_length_b     8.67619
_cell_length_c     8.30992
_cell_angle_alpha  58.53092
_cell_angle_beta   58.53092
_cell_angle_gamma  90.00000
_cell_volume       421.92759
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.27695 0.27695 0.44609 1.00000
  Cl2 Cl 0.72305 0.72305 0.55391 1.00000
  Cl3 Cl 0.29752 0.29752 0.00000 1.00000
  Cl4 Cl 0.70248 0.70248 0.00000 1.00000
  Cl5 Cl 0.70248 0.29752 0.00000 1.00000
  Cl6 Cl 0.29752 0.70248 0.00000 1.00000
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