Navigation

HEAS Data Platform · Materials Science Database

Cs2Te5Se4

Alexandria ALEX

Alex-ID: agm005665242 · Space group: P-1 (#2)

Basic Information

Formula
Cs2Te5Se4
Alex-ID
agm005665242
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
488.43
ų
Cell a
9.9552
Å
Cell b
6.4653
Å
Cell c
10.4448
Å
α angle
48.23
°
β angle
87.97
°
γ angle
98.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Te5Se4
Cs
2.00 · 18.2%
Te
5.00 · 45.5%
Se
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.3359
eV/atom
Corrected total energy
-35.0782
eV
Raw total energy
-35.0782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
2.3437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1099_spg2

Decomposition

CsTeSe3 Cs2TeSe3 Te

Computed at

2023-06-22 16:22:02.324850

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: agm005665242).

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 agm005665242
data_agm005665242
_cell_length_a     9.95521
_cell_length_b     6.46531
_cell_length_c     10.44481
_cell_angle_alpha  48.23250
_cell_angle_beta   87.97377
_cell_angle_gamma  98.22153
_cell_volume       488.42866
_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 0.74823 0.66299 0.54197 1.00000
  Cs2 Cs 0.25177 0.33701 0.45803 1.00000
  Te1 Te 0.87490 0.75940 0.96104 1.00000
  Te2 Te 0.12510 0.24060 0.03896 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.82300 0.12751 0.02816 1.00000
  Te5 Te 0.17700 0.87249 0.97184 1.00000
  Se1 Se 0.45634 0.50735 0.89468 1.00000
  Se2 Se 0.54366 0.49265 0.10532 1.00000
  Se3 Se 0.87304 0.07600 0.64552 1.00000
  Se4 Se 0.12696 0.92400 0.35448 1.00000
Get direct link