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Zn2SnCl8

Alexandria ALEX

Alex-ID: agm047992665 · Space group: P2 (#3)

Basic Information

Formula
Zn2SnCl8
Alex-ID
agm047992665
Elements
3
Sites
11
Space group
P2 (#3)
Crystal system
monoclinic
Volume
396.73
ų
Cell a
6.2022
Å
Cell b
5.9432
Å
Cell c
10.7649
Å
α angle
89.66
°
β angle
90.30
°
γ angle
90.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2SnCl8
Zn
2.00 · 18.2%
Sn
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-1.4680
eV/atom
Corrected total energy
-32.7384
eV
Raw total energy
-32.7384
eV

Electronic Structure

Indirect band gap
3.5697
eV
Direct band gap
3.5697
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_530_spg12

Decomposition

SnCl4 ZnCl2

Computed at

2025-01-25 15:00:14

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: agm047992665).

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 agm047992665
data_agm047992665
_cell_length_a     6.20216
_cell_length_b     5.94319
_cell_length_c     10.76492
_cell_angle_alpha  89.66493
_cell_angle_beta   90.30402
_cell_angle_gamma  90.96101
_cell_volume       396.73392
_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
  Zn1 Zn 0.14576 0.49983 0.99962 1.00000
  Zn2 Zn 0.64574 0.50005 0.99943 1.00000
  Sn1 Sn 0.62482 0.00004 0.50049 1.00000
  Cl1 Cl 0.39963 0.70865 0.10837 1.00000
  Cl2 Cl 0.89361 0.29871 0.11390 1.00000
  Cl3 Cl 0.84360 0.22584 0.62469 1.00000
  Cl4 Cl 0.40819 0.22131 0.37539 1.00000
  Cl5 Cl 0.40738 0.77231 0.62440 1.00000
  Cl6 Cl 0.84216 0.78060 0.37738 1.00000
  Cl7 Cl 0.89825 0.70173 0.88545 1.00000
  Cl8 Cl 0.39087 0.29092 0.89088 1.00000
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