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SnCl2

Alexandria ALEX

Alex-ID: agm076915565 · Space group: P1 (#1)

Basic Information

Formula
SnCl2
Alex-ID
agm076915565
Elements
2
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
628.30
ų
Cell a
4.2296
Å
Cell b
8.0150
Å
Cell c
18.5353
Å
α angle
89.50
°
β angle
90.51
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnCl2
Sn
6.00 · 33.3%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-1.3825
eV/atom
Corrected total energy
-63.9474
eV
Raw total energy
-63.9474
eV

Electronic Structure

Indirect band gap
2.6159
eV
Direct band gap
2.6719
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8997_spg58

Decomposition

SnCl2

Computed at

2025-01-14 12:28:47

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: agm076915565).

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 agm076915565
data_agm076915565
_cell_length_a     4.22955
_cell_length_b     8.01501
_cell_length_c     18.53530
_cell_angle_alpha  89.49591
_cell_angle_beta   90.51126
_cell_angle_gamma  90.03551
_cell_volume       628.29540
_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
  Sn1 Sn 0.17513 0.51288 0.67637 1.00000
  Sn2 Sn 0.24795 0.29478 0.43482 1.00000
  Sn3 Sn 0.20141 0.96994 0.09854 1.00000
  Sn4 Sn 0.70009 0.46861 0.24564 1.00000
  Sn5 Sn 0.69654 0.78311 0.91289 1.00000
  Sn6 Sn 0.67791 0.97867 0.62768 1.00000
  Cl1 Cl 0.17271 0.10185 0.70830 1.00000
  Cl2 Cl 0.70902 0.06886 0.45030 1.00000
  Cl3 Cl 0.70188 0.19030 0.11345 1.00000
  Cl4 Cl 0.20426 0.68834 0.23418 1.00000
  Cl5 Cl 0.19622 0.03436 0.96125 1.00000
  Cl6 Cl 0.16720 0.74190 0.57439 1.00000
  Cl7 Cl 0.67403 0.73512 0.73145 1.00000
  Cl8 Cl 0.70279 0.53267 0.38485 1.00000
  Cl9 Cl 0.69944 0.72343 0.05271 1.00000
  Cl10 Cl 0.21272 0.22452 0.29787 1.00000
  Cl11 Cl 0.19358 0.56873 0.89954 1.00000
  Cl12 Cl 0.66711 0.38193 0.59577 1.00000
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