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CsLaSnCl6

Alexandria ALEX

Alex-ID: agm005073045 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CsLaSnCl6
Alex-ID
agm005073045
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
780.32
ų
Cell a
10.4896
Å
Cell b
10.0794
Å
Cell c
10.3623
Å
α angle
119.10
°
β angle
120.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLaSnCl6
Cs
2.00 · 11.1%
La
2.00 · 11.1%
Sn
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-2.2029
eV/atom
Corrected total energy
-74.2719
eV
Raw total energy
-74.2719
eV

Electronic Structure

Indirect band gap
2.8199
eV
Direct band gap
2.8199
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

CsSn2Cl5 CsLa2Cl7

Computed at

2022-08-06 15:02:37.715792

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: agm005073045).

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 agm005073045
data_agm005073045
_cell_length_a     10.48961
_cell_length_b     10.07936
_cell_length_c     10.36230
_cell_angle_alpha  119.10078
_cell_angle_beta   120.40726
_cell_angle_gamma  90.00000
_cell_volume       780.32357
_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
  Cs1 Cs 0.81281 0.56281 0.62563 1.00000
  Cs2 Cs 0.18719 0.43719 0.37437 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.41868 0.66868 0.83736 1.00000
  Cl2 Cl 0.81990 0.06990 0.63980 1.00000
  Cl3 Cl 0.83085 0.08595 0.25927 1.00000
  Cl4 Cl 0.42842 0.67332 0.25927 1.00000
  Cl5 Cl 0.42842 0.08595 0.25927 1.00000
  Cl6 Cl 0.83085 0.67332 0.25927 1.00000
  Cl7 Cl 0.58132 0.33132 0.16264 1.00000
  Cl8 Cl 0.18010 0.93010 0.36020 1.00000
  Cl9 Cl 0.16915 0.91405 0.74073 1.00000
  Cl10 Cl 0.57158 0.32668 0.74073 1.00000
  Cl11 Cl 0.57158 0.91405 0.74073 1.00000
  Cl12 Cl 0.16915 0.32668 0.74073 1.00000
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