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CsTl2(TeSe3)2

Alexandria ALEX

Alex-ID: agm004575615 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsTl2(TeSe3)2
Alex-ID
agm004575615
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
424.36
ų
Cell a
7.0149
Å
Cell b
9.3430
Å
Cell c
9.0682
Å
α angle
112.67
°
β angle
101.81
°
γ angle
50.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl2(TeSe3)2
Cs
1.00 · 9.1%
Tl
2.00 · 18.2%
Te
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.2530
eV/atom
Corrected total energy
-35.5984
eV
Raw total energy
-35.5984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_947_spg2

Decomposition

CsTeSe3 Tl2TeSe3

Computed at

2022-06-24 23:23:26.482607

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: agm004575615).

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 agm004575615
data_agm004575615
_cell_length_a     7.01493
_cell_length_b     9.34302
_cell_length_c     9.06824
_cell_angle_alpha  112.67405
_cell_angle_beta   101.80654
_cell_angle_gamma  50.80241
_cell_volume       424.36399
_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 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.90312 0.32395 0.91201 1.00000
  Tl2 Tl 0.09688 0.67605 0.08799 1.00000
  Te1 Te 0.24417 0.57192 0.63310 1.00000
  Te2 Te 0.75583 0.42808 0.36690 1.00000
  Se1 Se 0.37527 0.71352 0.89675 1.00000
  Se2 Se 0.09281 0.40767 0.27525 1.00000
  Se3 Se 0.07502 0.93722 0.60856 1.00000
  Se4 Se 0.90719 0.59233 0.72475 1.00000
  Se5 Se 0.92498 0.06278 0.39144 1.00000
  Se6 Se 0.62473 0.28648 0.10325 1.00000
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