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Cs2ZrCl5F

Alexandria ALEX

Alex-ID: agm018068620 · Space group: I4mm (#107)

Basic Information

Formula
Cs2ZrCl5F
Alex-ID
agm018068620
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
300.68
ų
Cell a
7.5096
Å
Cell b
7.5096
Å
Cell c
7.5096
Å
α angle
119.73
°
β angle
119.73
°
γ angle
90.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrCl5F
Cs
2.00 · 22.2%
Zr
1.00 · 11.1%
Cl
5.00 · 55.6%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-2.6032
eV/atom
Corrected total energy
-41.3793
eV
Raw total energy
-41.3793
eV

Electronic Structure

Indirect band gap
3.6478
eV
Direct band gap
3.6635
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Cs5Zr4F21 Cs2ZrCl6 CsCl

Computed at

2025-01-25 16:11:14

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: agm018068620).

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 agm018068620
data_agm018068620
_cell_length_a     7.50961
_cell_length_b     7.50961
_cell_length_c     7.50961
_cell_angle_alpha  119.72861
_cell_angle_beta   119.72861
_cell_angle_gamma  90.47071
_cell_volume       300.67644
_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 0.24605 0.74605 0.50000 1.00000
  Cs2 Cs 0.74605 0.24605 0.50000 1.00000
  Zr1 Zr 0.99345 0.99345 0.00000 1.00000
  Cl1 Cl 0.22952 0.22952 0.46961 1.00000
  Cl2 Cl 0.75991 0.75991 0.53039 1.00000
  Cl3 Cl 0.75991 0.22952 0.00000 1.00000
  Cl4 Cl 0.22952 0.75991 0.00000 1.00000
  Cl5 Cl 0.23139 0.23139 0.00000 1.00000
  F1 F 0.80519 0.80519 0.00000 1.00000
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