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Cs4Cl3

Alexandria ALEX

Alex-ID: agm005533482 · Space group: R-3m (#166)

Basic Information

Formula
Cs4Cl3
Alex-ID
agm005533482
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.74
ų
Cell a
5.0476
Å
Cell b
5.0476
Å
Cell c
17.2321
Å
α angle
81.58
°
β angle
81.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Cl3
Cs
4.00 · 57.1%
Cl
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-1.9191
eV/atom
Corrected total energy
-20.6210
eV
Raw total energy
-20.6210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_390_spg166

Decomposition

CsCl Cs

Computed at

2023-05-27 19:45:33.349220

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: agm005533482).

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 agm005533482
data_agm005533482
_cell_length_a     5.04758
_cell_length_b     5.04758
_cell_length_c     17.23209
_cell_angle_alpha  81.57823
_cell_angle_beta   81.57823
_cell_angle_gamma  60.00000
_cell_volume       374.74335
_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 0.37318 0.37318 0.88046 1.00000
  Cs2 Cs 0.11998 0.11998 0.64006 1.00000
  Cs3 Cs 0.88002 0.88002 0.35994 1.00000
  Cs4 Cs 0.62682 0.62682 0.11954 1.00000
  Cl1 Cl 0.74660 0.74660 0.76020 1.00000
  Cl2 Cl 0.25340 0.25340 0.23980 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
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