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Cs3SnTe3

Alexandria ALEX

Alex-ID: agm005890595 · Space group: C2/m (#12)

Basic Information

Formula
Cs3SnTe3
Alex-ID
agm005890595
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
749.06
ų
Cell a
9.4072
Å
Cell b
9.4077
Å
Cell c
9.4077
Å
α angle
112.82
°
β angle
96.91
°
γ angle
96.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3SnTe3
Cs
6.00 · 42.9%
Sn
2.00 · 14.3%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.8211
eV/atom
Corrected total energy
-43.4900
eV
Raw total energy
-43.4900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0863
eV
DOS at Fermi level
5.3336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_326_spg12

Decomposition

Cs3SnTe3

Computed at

2023-08-06 18:41:10.261693

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: agm005890595).

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 agm005890595
data_agm005890595
_cell_length_a     9.40716
_cell_length_b     9.40771
_cell_length_c     9.40771
_cell_angle_alpha  112.82049
_cell_angle_beta   96.90758
_cell_angle_gamma  96.90757
_cell_volume       749.05818
_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 0.36014 0.60993 0.60993 1.00000
  Cs2 Cs 0.50000 0.17392 0.82608 1.00000
  Cs3 Cs 0.50000 0.82608 0.17392 1.00000
  Cs4 Cs 1.00000 0.24347 0.75653 1.00000
  Cs5 Cs 0.00000 0.75653 0.24347 1.00000
  Cs6 Cs 0.63986 0.39007 0.39007 1.00000
  Sn1 Sn 0.85768 0.83447 0.83447 1.00000
  Sn2 Sn 0.14232 0.16553 0.16553 1.00000
  Te1 Te 0.19359 0.89662 0.89662 1.00000
  Te2 Te 0.71904 0.84633 0.55289 1.00000
  Te3 Te 0.71904 0.55289 0.84633 1.00000
  Te4 Te 0.28096 0.15367 0.44711 1.00000
  Te5 Te 0.28096 0.44711 0.15367 1.00000
  Te6 Te 0.80641 0.10338 0.10338 1.00000
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