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Cs2CuSnCl5

Alexandria ALEX

Alex-ID: agm005155266 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2CuSnCl5
Alex-ID
agm005155266
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
598.49
ų
Cell a
4.2154
Å
Cell b
10.3411
Å
Cell c
14.0239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CuSnCl5
Cs
4.00 · 22.2%
Cu
2.00 · 11.1%
Sn
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-1.6438
eV/atom
Corrected total energy
-61.8781
eV
Raw total energy
-61.8781
eV

Electronic Structure

Indirect band gap
1.6124
eV
Direct band gap
1.6133
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Cs2SnCl6 Cs4SnCl6 CsSnCl3 Cu

Computed at

2023-01-21 13:51:17.383304

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: agm005155266).

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 agm005155266
data_agm005155266
_cell_length_a     4.21538
_cell_length_b     10.34111
_cell_length_c     14.02392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.76022
_cell_volume       598.49416
_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 0.87904 0.75807 0.80310 1.00000
  Cs2 Cs 0.11708 0.23415 0.69205 1.00000
  Cs3 Cs 0.12096 0.24193 0.30310 1.00000
  Cs4 Cs 0.88292 0.76585 0.19205 1.00000
  Cu1 Cu 0.52799 0.05598 0.97492 1.00000
  Cu2 Cu 0.47201 0.94402 0.47492 1.00000
  Sn1 Sn 0.79760 0.59519 0.49876 1.00000
  Sn2 Sn 0.20240 0.40481 0.99876 1.00000
  Cl1 Cl 0.33117 0.66233 0.99892 1.00000
  Cl2 Cl 0.70733 0.41467 0.85885 1.00000
  Cl3 Cl 0.51136 0.02271 0.81545 1.00000
  Cl4 Cl 0.29217 0.58435 0.63812 1.00000
  Cl5 Cl 0.96664 0.93327 0.54379 1.00000
  Cl6 Cl 0.66883 0.33767 0.49892 1.00000
  Cl7 Cl 0.29267 0.58533 0.35885 1.00000
  Cl8 Cl 0.48864 0.97729 0.31545 1.00000
  Cl9 Cl 0.70783 0.41565 0.13812 1.00000
  Cl10 Cl 0.03336 0.06673 0.04379 1.00000
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