Navigation

HEAS Data Platform · Materials Science Database

CsSiTe2

Alexandria ALEX

Alex-ID: agm002892007 · Space group: I-42d (#122)

Basic Information

Formula
CsSiTe2
Alex-ID
agm002892007
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
351.61
ų
Cell a
8.3890
Å
Cell b
8.3890
Å
Cell c
7.7556
Å
α angle
57.26
°
β angle
57.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSiTe2
Cs
2.00 · 25.0%
Si
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2024
eV/atom
Formation energy
-0.3578
eV/atom
Corrected total energy
-27.9877
eV
Raw total energy
-27.9877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Cs4SiTe4 Cs2Si2Te5 Si

Computed at

2015-05-05 16:44:02

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: agm002892007).

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 agm002892007
data_agm002892007
_cell_length_a     8.38902
_cell_length_b     8.38902
_cell_length_c     7.75565
_cell_angle_alpha  57.25964
_cell_angle_beta   57.25964
_cell_angle_gamma  90.00000
_cell_volume       351.61227
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.50284 0.12500 0.25000 1.00000
  Te2 Te 0.24716 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.49716 0.75000 1.00000
  Te4 Te 0.87500 0.75284 0.75000 1.00000
Get direct link