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Cs5Sn2Se5

Alexandria ALEX

Alex-ID: agm005661827 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Sn2Se5
Alex-ID
agm005661827
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
502.35
ų
Cell a
5.0493
Å
Cell b
8.3021
Å
Cell c
13.6611
Å
α angle
67.46
°
β angle
79.35
°
γ angle
72.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Sn2Se5
Cs
5.00 · 41.7%
Sn
2.00 · 16.7%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.9158
eV/atom
Corrected total energy
-40.7298
eV
Raw total energy
-40.7298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_23_spg12

Decomposition

Cs4SnSe4 Sn

Computed at

2023-06-19 07:10:26.708632

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: agm005661827).

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 agm005661827
data_agm005661827
_cell_length_a     5.04933
_cell_length_b     8.30208
_cell_length_c     13.66110
_cell_angle_alpha  67.45758
_cell_angle_beta   79.35011
_cell_angle_gamma  72.29606
_cell_volume       502.35123
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.34293 0.24167 0.07246 1.00000
  Cs3 Cs 0.23070 0.16734 0.37126 1.00000
  Cs4 Cs 0.76930 0.83266 0.62874 1.00000
  Cs5 Cs 0.65707 0.75833 0.92754 1.00000
  Sn1 Sn 0.95773 0.28384 0.80071 1.00000
  Sn2 Sn 0.04227 0.71616 0.19929 1.00000
  Se1 Se 0.89730 0.85119 0.35420 1.00000
  Se2 Se 0.37292 0.47125 0.78292 1.00000
  Se3 Se 0.62708 0.52875 0.21708 1.00000
  Se4 Se 0.10270 0.14881 0.64580 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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