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CsCl2

Alexandria ALEX

Alex-ID: agm003201699 · Space group: C2/m (#12)

Basic Information

Formula
CsCl2
Alex-ID
agm003201699
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.80
ų
Cell a
10.7934
Å
Cell b
4.9192
Å
Cell c
4.8961
Å
α angle
89.99
°
β angle
76.93
°
γ angle
84.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCl2
Cs
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.7507
eV/atom
Corrected total energy
-17.2327
eV
Raw total energy
-17.2327
eV

Electronic Structure

Indirect band gap
2.5299
eV
Direct band gap
2.5305
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1448
μB

Additional Information

Prototype ID

AB2_552_spg12

Decomposition

CsCl3 CsCl

Computed at

2021-12-02 23:49:48.399533

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: agm003201699).

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 agm003201699
data_agm003201699
_cell_length_a     10.79335
_cell_length_b     4.91917
_cell_length_c     4.89612
_cell_angle_alpha  89.99316
_cell_angle_beta   76.93399
_cell_angle_gamma  84.06552
_cell_volume       251.79638
_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 0.80516 0.46829 0.84383 1.00000
  Cs2 Cs 0.41130 0.03139 0.53918 1.00000
  Cl1 Cl 0.46887 0.51490 0.01042 1.00000
  Cl2 Cl 0.00680 0.82335 0.24261 1.00000
  Cl3 Cl 0.74759 0.98485 0.37245 1.00000
  Cl4 Cl 0.20961 0.67657 0.14023 1.00000
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