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Cd(SnCl2)4

Alexandria ALEX

Alex-ID: agm098006359 · Space group: P1 (#1)

Basic Information

Formula
Cd(SnCl2)4
Alex-ID
agm098006359
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
418.77
ų
Cell a
5.3219
Å
Cell b
9.2036
Å
Cell c
9.4062
Å
α angle
113.56
°
β angle
88.51
°
γ angle
97.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(SnCl2)4
Cd
1.00 · 7.7%
Sn
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-1.2316
eV/atom
Corrected total energy
-42.9771
eV
Raw total energy
-42.9771
eV

Electronic Structure

Indirect band gap
1.2841
eV
Direct band gap
1.3245
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

SnCl2 Sn CdCl2

Computed at

2025-06-12 19:18:37

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: agm098006359).

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 agm098006359
data_agm098006359
_cell_length_a     5.32189
_cell_length_b     9.20361
_cell_length_c     9.40621
_cell_angle_alpha  113.56107
_cell_angle_beta   88.51181
_cell_angle_gamma  97.26273
_cell_volume       418.77216
_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
  Cd1 Cd 0.39582 0.86862 0.90152 1.00000
  Sn1 Sn 0.97909 0.04964 0.04257 1.00000
  Sn2 Sn 0.12080 0.58670 0.10160 1.00000
  Sn3 Sn 0.92416 0.47604 0.48683 1.00000
  Sn4 Sn 0.07285 0.05166 0.58004 1.00000
  Cl1 Cl 0.82134 0.81296 0.17152 1.00000
  Cl2 Cl 0.75194 0.41032 0.14806 1.00000
  Cl3 Cl 0.70682 0.20706 0.58854 1.00000
  Cl4 Cl 0.79148 0.85201 0.68798 1.00000
  Cl5 Cl 0.20713 0.24142 0.31671 1.00000
  Cl6 Cl 0.25786 0.67348 0.39401 1.00000
  Cl7 Cl 0.26225 0.54596 0.70882 1.00000
  Cl8 Cl 0.20845 0.22412 0.87179 1.00000
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