Navigation

HEAS Data Platform · Materials Science Database

Cs2Te5As2

Alexandria ALEX

Alex-ID: agm005567697 · Space group: P-1 (#2)

Basic Information

Formula
Cs2Te5As2
Alex-ID
agm005567697
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
391.24
ų
Cell a
6.9050
Å
Cell b
7.6815
Å
Cell c
10.2396
Å
α angle
123.31
°
β angle
117.58
°
γ angle
85.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Te5As2
Cs
2.00 · 22.2%
Te
5.00 · 55.6%
As
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.3823
eV/atom
Corrected total energy
-30.1614
eV
Raw total energy
-30.1614
eV

Electronic Structure

Indirect band gap
0.2178
eV
Direct band gap
0.4483
eV
DOS at Fermi level
0.6903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_511_spg2

Decomposition

Cs2Te5 As

Computed at

2023-06-02 09:38:58.135136

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: agm005567697).

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 agm005567697
data_agm005567697
_cell_length_a     6.90503
_cell_length_b     7.68147
_cell_length_c     10.23960
_cell_angle_alpha  123.30853
_cell_angle_beta   117.58089
_cell_angle_gamma  85.31644
_cell_volume       391.24046
_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 0.59493 0.36405 0.18822 1.00000
  Cs2 Cs 0.40507 0.63595 0.81178 1.00000
  Te1 Te 0.08541 0.59192 0.18774 1.00000
  Te2 Te 0.62544 0.99292 0.35269 1.00000
  Te3 Te 0.37456 0.00708 0.64731 1.00000
  Te4 Te 0.91459 0.40808 0.81226 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
  As1 As 0.22131 0.99644 0.31714 1.00000
  As2 As 0.77869 0.00356 0.68286 1.00000
Get direct link