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CsSnSe2

Alexandria ALEX

Alex-ID: agm003144221 · Space group: C2/c (#15)

Basic Information

Formula
CsSnSe2
Alex-ID
agm003144221
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
350.14
ų
Cell a
16.6217
Å
Cell b
7.4403
Å
Cell c
7.4403
Å
α angle
80.66
°
β angle
126.66
°
γ angle
53.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSnSe2
Cs
2.00 · 25.0%
Sn
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.6910
eV/atom
Corrected total energy
-29.2089
eV
Raw total energy
-29.2089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
2.4166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_144_spg15

Decomposition

CsSnSe2

Computed at

2015-10-08 19:08:24

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: agm003144221).

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 agm003144221
data_agm003144221
_cell_length_a     16.62169
_cell_length_b     7.44031
_cell_length_c     7.44031
_cell_angle_alpha  80.65703
_cell_angle_beta   126.66323
_cell_angle_gamma  53.33677
_cell_volume       350.13775
_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 0.25453 0.10145 0.11393 1.00000
  Cs2 Cs 0.75453 0.38607 0.39855 1.00000
  Sn1 Sn 0.25422 0.69485 0.70699 1.00000
  Sn2 Sn 0.75422 0.79301 0.80515 1.00000
  Se1 Se 0.18963 0.15176 0.52370 1.00000
  Se2 Se 0.68963 0.97630 0.34824 1.00000
  Se3 Se 0.31892 0.51160 0.16414 1.00000
  Se4 Se 0.81892 0.33586 0.98840 1.00000
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