Navigation

HEAS Data Platform · Materials Science Database

SnCl2

Alexandria ALEX

Alex-ID: agm070909422 · Space group: Pnma (#62)

Basic Information

Formula
SnCl2
Alex-ID
agm070909422
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
365.61
ų
Cell a
4.3587
Å
Cell b
5.7405
Å
Cell c
14.6120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnCl2
Sn
4.00 · 33.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.3898
eV/atom
Corrected total energy
-42.7197
eV
Raw total energy
-42.7197
eV

Electronic Structure

Indirect band gap
2.9878
eV
Direct band gap
3.1755
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8275_spg62

Decomposition

SnCl2

Computed at

2024-12-05 00:57:26

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: agm070909422).

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 agm070909422
data_agm070909422
_cell_length_a     4.35869
_cell_length_b     5.74051
_cell_length_c     14.61205
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.60991
_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 0.25000 0.42651 0.14069 1.00000
  Sn2 Sn 0.75000 0.57349 0.85931 1.00000
  Sn3 Sn 0.25000 0.07349 0.64069 1.00000
  Sn4 Sn 0.75000 0.92651 0.35931 1.00000
  Cl1 Cl 0.25000 0.76400 0.45805 1.00000
  Cl2 Cl 0.75000 0.23600 0.54195 1.00000
  Cl3 Cl 0.25000 0.73600 0.95805 1.00000
  Cl4 Cl 0.75000 0.26400 0.04195 1.00000
  Cl5 Cl 0.25000 0.99930 0.21564 1.00000
  Cl6 Cl 0.75000 0.00070 0.78436 1.00000
  Cl7 Cl 0.75000 0.49930 0.28436 1.00000
  Cl8 Cl 0.25000 0.50070 0.71564 1.00000
Get direct link