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Cs2Y2TeSe6

Alexandria ALEX

Alex-ID: agm032876115 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Y2TeSe6
Alex-ID
agm032876115
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.84
ų
Cell a
7.2227
Å
Cell b
7.2227
Å
Cell c
8.9403
Å
α angle
82.08
°
β angle
97.92
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Y2TeSe6
Cs
2.00 · 18.2%
Y
2.00 · 18.2%
Te
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.2799
eV/atom
Corrected total energy
-52.8031
eV
Raw total energy
-52.8031
eV

Electronic Structure

Indirect band gap
2.0072
eV
Direct band gap
2.0392
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

CsY3Se5 CsTeSe3 Cs2TeSe3 Te

Computed at

2024-12-12 01:34:33

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: agm032876115).

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 agm032876115
data_agm032876115
_cell_length_a     7.22268
_cell_length_b     7.22268
_cell_length_c     8.94033
_cell_angle_alpha  82.08251
_cell_angle_beta   97.91749
_cell_angle_gamma  60.12737
_cell_volume       388.83512
_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 0.83167 0.83167 0.50000 1.00000
  Cs2 Cs 0.16833 0.16833 0.50000 1.00000
  Y1 Y 0.33280 0.33280 0.00000 1.00000
  Y2 Y 0.66720 0.66720 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.26514 0.73486 0.81768 1.00000
  Se2 Se 0.61106 0.06340 0.81708 1.00000
  Se3 Se 0.73486 0.26514 0.18232 1.00000
  Se4 Se 0.93660 0.38894 0.81708 1.00000
  Se5 Se 0.38894 0.93660 0.18292 1.00000
  Se6 Se 0.06340 0.61106 0.18292 1.00000
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