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CsTe(PbSe2)2

Alexandria ALEX

Alex-ID: agm004869484 · Space group: C2/c (#15)

Basic Information

Formula
CsTe(PbSe2)2
Alex-ID
agm004869484
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
528.68
ų
Cell a
8.8433
Å
Cell b
8.8433
Å
Cell c
8.7876
Å
α angle
116.97
°
β angle
116.97
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTe(PbSe2)2
Cs
2.00 · 12.5%
Te
2.00 · 12.5%
Pb
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1838
eV/atom
Formation energy
-0.3820
eV/atom
Corrected total energy
-56.8663
eV
Raw total energy
-56.8663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.1409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

CsTeSe3 Cs2TeSe3 Te PbSe

Computed at

2022-07-20 19:08:18.990866

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: agm004869484).

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 agm004869484
data_agm004869484
_cell_length_a     8.84328
_cell_length_b     8.84328
_cell_length_c     8.78762
_cell_angle_alpha  116.97309
_cell_angle_beta   116.97316
_cell_angle_gamma  89.53588
_cell_volume       528.67649
_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 0.00000 0.50000 0.00001 1.00000
  Cs2 Cs 1.00000 0.50000 0.49999 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.99999 0.00000 1.00000 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.26462 0.80193 0.04591 1.00000
  Se2 Se 0.69806 0.23538 0.45409 1.00000
  Se3 Se 0.30193 0.76461 0.54591 1.00000
  Se4 Se 0.73539 0.19807 0.95410 1.00000
  Se5 Se 0.78529 0.81017 0.05726 1.00000
  Se6 Se 0.68983 0.71471 0.44274 1.00000
  Se7 Se 0.31017 0.28529 0.55726 1.00000
  Se8 Se 0.21471 0.18983 0.94274 1.00000
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