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Cs3(SnTe2)2

Alexandria ALEX

Alex-ID: agm011578024 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(SnTe2)2
Alex-ID
agm011578024
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
446.32
ų
Cell a
10.9099
Å
Cell b
10.9099
Å
Cell c
8.3924
Å
α angle
61.70
°
β angle
61.70
°
γ angle
30.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(SnTe2)2
Cs
3.00 · 33.3%
Sn
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.7011
eV/atom
Corrected total energy
-29.4519
eV
Raw total energy
-29.4519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_356_spg12

Decomposition

Cs3SnTe3 SnTe

Computed at

2024-05-10 16:47:47.702046

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: agm011578024).

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 agm011578024
data_agm011578024
_cell_length_a     10.90989
_cell_length_b     10.90989
_cell_length_c     8.39237
_cell_angle_alpha  61.70100
_cell_angle_beta   61.70100
_cell_angle_gamma  30.87432
_cell_volume       446.31679
_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 0.13528 0.13528 0.80083 1.00000
  Cs2 Cs 0.86472 0.86472 0.19917 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.67669 0.67669 0.15952 1.00000
  Sn2 Sn 0.32331 0.32331 0.84048 1.00000
  Te1 Te 0.21003 0.21003 0.23300 1.00000
  Te2 Te 0.78997 0.78997 0.76700 1.00000
  Te3 Te 0.54598 0.54598 0.14183 1.00000
  Te4 Te 0.45402 0.45402 0.85817 1.00000
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