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Cs(SiTe2)4

Alexandria ALEX

Alex-ID: agm097496973 · Space group: P1 (#1)

Basic Information

Formula
Cs(SiTe2)4
Alex-ID
agm097496973
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
509.50
ų
Cell a
5.2389
Å
Cell b
11.9644
Å
Cell c
9.9669
Å
α angle
110.90
°
β angle
62.78
°
γ angle
108.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(SiTe2)4
Cs
1.00 · 7.7%
Si
4.00 · 30.8%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.0881
eV/atom
Corrected total energy
-48.8277
eV
Raw total energy
-48.8277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1990_spg1

Decomposition

SiTe2 Cs2Si2Te5 Si

Computed at

2025-06-18 21:29:50

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: agm097496973).

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 agm097496973
data_agm097496973
_cell_length_a     5.23891
_cell_length_b     11.96442
_cell_length_c     9.96685
_cell_angle_alpha  110.90290
_cell_angle_beta   62.77988
_cell_angle_gamma  108.73905
_cell_volume       509.49973
_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 0.00329 0.22305 0.21649 1.00000
  Si1 Si 0.02966 0.60948 0.74833 1.00000
  Si2 Si 0.95543 0.18729 0.73952 1.00000
  Si3 Si 0.55849 0.49691 0.75711 1.00000
  Si4 Si 0.91993 0.70706 0.48287 1.00000
  Te1 Te 0.19266 0.05709 0.45907 1.00000
  Te2 Te 0.62526 0.05722 0.92016 1.00000
  Te3 Te 0.78123 0.84699 0.39287 1.00000
  Te4 Te 0.48557 0.51265 0.51963 1.00000
  Te5 Te 0.32829 0.60045 0.27938 1.00000
  Te6 Te 0.48493 0.28049 0.77251 1.00000
  Te7 Te 0.14487 0.60869 0.97262 1.00000
  Te8 Te 0.99040 0.81263 0.73944 1.00000
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