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CsZrCl5

Alexandria ALEX

Alex-ID: agm005755755 · Space group: Immm (#71)

Basic Information

Formula
CsZrCl5
Alex-ID
agm005755755
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
510.52
ų
Cell a
7.8911
Å
Cell b
7.8911
Å
Cell c
10.3861
Å
α angle
70.82
°
β angle
70.82
°
γ angle
58.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZrCl5
Cs
2.00 · 14.3%
Zr
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-2.2887
eV/atom
Corrected total energy
-63.3897
eV
Raw total energy
-63.3897
eV

Electronic Structure

Indirect band gap
2.9616
eV
Direct band gap
2.9783
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_405_spg71

Decomposition

CsZr2Cl9 Cs2ZrCl6

Computed at

2023-07-14 01:00:12.710902

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: agm005755755).

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 agm005755755
data_agm005755755
_cell_length_a     7.89106
_cell_length_b     7.89106
_cell_length_c     10.38607
_cell_angle_alpha  70.81612
_cell_angle_beta   70.81611
_cell_angle_gamma  58.43993
_cell_volume       510.51985
_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 0.49958 0.50042 0.75000 1.00000
  Cs2 Cs 0.50042 0.49958 0.25000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.36090 0.90940 0.93072 1.00000
  Cl2 Cl 0.36226 0.90424 0.43497 1.00000
  Cl3 Cl 0.90940 0.36090 0.43072 1.00000
  Cl4 Cl 0.99614 0.00386 0.75000 1.00000
  Cl5 Cl 0.09576 0.63774 0.06503 1.00000
  Cl6 Cl 0.90424 0.36226 0.93497 1.00000
  Cl7 Cl 0.00386 0.99614 0.25000 1.00000
  Cl8 Cl 0.09060 0.63910 0.56928 1.00000
  Cl9 Cl 0.63774 0.09576 0.56503 1.00000
  Cl10 Cl 0.63910 0.09060 0.06928 1.00000
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