Navigation

HEAS Data Platform · Materials Science Database

Cs(Te2Se)2

Alexandria ALEX

Alex-ID: agm005927353 · Space group: P1 (#1)

Basic Information

Formula
Cs(Te2Se)2
Alex-ID
agm005927353
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
573.35
ų
Cell a
7.4190
Å
Cell b
8.9161
Å
Cell c
11.1713
Å
α angle
120.56
°
β angle
109.96
°
γ angle
93.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Te2Se)2
Cs
2.00 · 14.3%
Te
8.00 · 57.1%
Se
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.2865
eV/atom
Corrected total energy
-44.8196
eV
Raw total energy
-44.8196
eV

Electronic Structure

Indirect band gap
0.6744
eV
Direct band gap
0.8441
eV
DOS at Fermi level
-0.2379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3276_spg1

Decomposition

CsTeSe3 Cs2TeSe3 Te

Computed at

2023-10-16 00:55:08

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: agm005927353).

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 agm005927353
data_agm005927353
_cell_length_a     7.41898
_cell_length_b     8.91614
_cell_length_c     11.17126
_cell_angle_alpha  120.56038
_cell_angle_beta   109.95615
_cell_angle_gamma  93.26335
_cell_volume       573.35215
_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 0.47265 0.94115 0.52458 1.00000
  Cs2 Cs 0.19516 0.04530 0.90836 1.00000
  Te1 Te 0.92013 0.85370 0.43948 1.00000
  Te2 Te 0.54942 0.62936 0.76803 1.00000
  Te3 Te 0.28381 0.34409 0.46881 1.00000
  Te4 Te 0.78947 0.41160 0.38219 1.00000
  Te5 Te 0.86816 0.43055 0.72915 1.00000
  Te6 Te 0.68148 0.73527 0.13046 1.00000
  Te7 Te 0.07205 0.53529 0.03429 1.00000
  Te8 Te 0.77441 0.11658 0.10320 1.00000
  Se1 Se 0.42588 0.44248 0.32002 1.00000
  Se2 Se 0.11314 0.19986 0.62180 1.00000
  Se3 Se 0.74306 0.23142 0.93199 1.00000
  Se4 Se 0.36117 0.83337 0.13763 1.00000
Get direct link