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CsSnTe

Alexandria ALEX

Alex-ID: agm003606151 · Space group: P2_1/m (#11)

Basic Information

Formula
CsSnTe
Alex-ID
agm003606151
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
310.78
ų
Cell a
7.7642
Å
Cell b
5.1755
Å
Cell c
10.5779
Å
α angle
89.76
°
β angle
98.08
°
γ angle
48.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSnTe
Cs
2.00 · 33.3%
Sn
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-0.5438
eV/atom
Corrected total energy
-19.2645
eV
Raw total energy
-19.2645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2381
eV
DOS at Fermi level
2.4235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2631_spg38

Decomposition

Cs3SnTe3 Sn

Computed at

2022-03-10 07:34:07.537017

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: agm003606151).

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 agm003606151
data_agm003606151
_cell_length_a     7.76417
_cell_length_b     5.17550
_cell_length_c     10.57786
_cell_angle_alpha  89.75715
_cell_angle_beta   98.08319
_cell_angle_gamma  48.16731
_cell_volume       310.78029
_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 0.98340 0.12361 0.47908 1.00000
  Cs2 Cs 0.34691 0.25271 0.10256 1.00000
  Sn1 Sn 0.55152 0.05327 0.74409 1.00000
  Sn2 Sn 0.78131 0.32245 0.83748 1.00000
  Te1 Te 0.48775 0.11929 0.47984 1.00000
  Te2 Te 0.84254 0.25700 0.10165 1.00000
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