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Cs2SnTeSe4

Alexandria ALEX

Alex-ID: agm004765616 · Space group: Fddd (#70)

Basic Information

Formula
Cs2SnTeSe4
Alex-ID
agm004765616
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
678.22
ų
Cell a
7.2007
Å
Cell b
8.6006
Å
Cell c
12.5849
Å
α angle
83.12
°
β angle
73.38
°
γ angle
65.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SnTeSe4
Cs
4.00 · 25.0%
Sn
2.00 · 12.5%
Te
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
-0.5214
eV/atom
Corrected total energy
-53.9819
eV
Raw total energy
-53.9819
eV

Electronic Structure

Indirect band gap
0.6771
eV
Direct band gap
0.6977
eV
DOS at Fermi level
-0.2480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

CsSnSe3 CsTeSe3 Cs2SnSe3 Te

Computed at

2022-07-20 18:24:55.114123

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: agm004765616).

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 agm004765616
data_agm004765616
_cell_length_a     7.20071
_cell_length_b     8.60055
_cell_length_c     12.58489
_cell_angle_alpha  83.12170
_cell_angle_beta   73.37625
_cell_angle_gamma  65.25256
_cell_volume       678.22295
_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 0.18477 0.00000 0.63046 1.00000
  Cs2 Cs 0.81523 0.00000 0.36954 1.00000
  Cs3 Cs 0.56523 0.50000 0.86954 1.00000
  Cs4 Cs 0.93477 0.50000 0.13046 1.00000
  Sn1 Sn 0.25000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.50000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.26439 0.79916 0.12554 1.00000
  Se2 Se 0.18909 0.20084 0.87446 1.00000
  Se3 Se 0.93645 0.79916 0.87446 1.00000
  Se4 Se 0.61007 0.20084 0.12554 1.00000
  Se5 Se 0.48561 0.70084 0.37446 1.00000
  Se6 Se 0.56091 0.29916 0.62554 1.00000
  Se7 Se 0.81355 0.70084 0.62554 1.00000
  Se8 Se 0.13993 0.29916 0.37446 1.00000
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