Navigation

HEAS Data Platform · Materials Science Database

SnGeCl4

Alexandria ALEX

Alex-ID: agm003733334 · Space group: C2/m (#12)

Basic Information

Formula
SnGeCl4
Alex-ID
agm003733334
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.77
ų
Cell a
5.5820
Å
Cell b
9.0932
Å
Cell c
9.5339
Å
α angle
111.28
°
β angle
90.00
°
γ angle
107.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnGeCl4
Sn
2.00 · 16.7%
Ge
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-1.2575
eV/atom
Corrected total energy
-42.3615
eV
Raw total energy
-42.3615
eV

Electronic Structure

Indirect band gap
2.0228
eV
Direct band gap
2.0754
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1441_spg12

Decomposition

GeCl2 SnCl2

Computed at

2022-04-18 09:18:32.326685

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: agm003733334).

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 agm003733334
data_agm003733334
_cell_length_a     5.58204
_cell_length_b     9.09318
_cell_length_c     9.53394
_cell_angle_alpha  111.27864
_cell_angle_beta   90.00000
_cell_angle_gamma  107.87466
_cell_volume       425.77215
_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 0.21181 0.42363 0.30408 1.00000
  Sn2 Sn 0.78819 0.57637 0.69592 1.00000
  Ge1 Ge 0.10146 0.20291 0.71773 1.00000
  Ge2 Ge 0.89854 0.79709 0.28227 1.00000
  Cl1 Cl 0.04274 0.08548 0.35064 1.00000
  Cl2 Cl 0.13360 0.26720 0.98322 1.00000
  Cl3 Cl 0.72154 0.44309 0.36529 1.00000
  Cl4 Cl 0.63500 0.27000 0.70187 1.00000
  Cl5 Cl 0.36500 0.73000 0.29813 1.00000
  Cl6 Cl 0.27846 0.55691 0.63471 1.00000
  Cl7 Cl 0.86640 0.73280 0.01678 1.00000
  Cl8 Cl 0.95726 0.91452 0.64936 1.00000
Get direct link