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Cs2Te5Pb4

Alexandria ALEX

Alex-ID: agm005681307 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Te5Pb4
Alex-ID
agm005681307
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
496.42
ų
Cell a
10.1743
Å
Cell b
10.1743
Å
Cell c
7.7604
Å
α angle
92.43
°
β angle
116.54
°
γ angle
128.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Te5Pb4
Cs
2.00 · 18.2%
Te
5.00 · 45.5%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.5024
eV/atom
Corrected total energy
-37.7814
eV
Raw total energy
-37.7814
eV

Electronic Structure

Indirect band gap
0.7035
eV
Direct band gap
0.8062
eV
DOS at Fermi level
-0.1168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1116_spg12

Decomposition

Cs2Te2Pb TePb

Computed at

2023-06-22 17:05:45.416153

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: agm005681307).

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 agm005681307
data_agm005681307
_cell_length_a     10.17431
_cell_length_b     10.17431
_cell_length_c     7.76043
_cell_angle_alpha  92.42959
_cell_angle_beta   116.53523
_cell_angle_gamma  128.82249
_cell_volume       496.41725
_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 0.24858 0.11632 0.36491 1.00000
  Cs2 Cs 0.75142 0.88368 0.63509 1.00000
  Te1 Te 0.66903 0.89299 0.08747 1.00000
  Te2 Te 0.33097 0.10701 0.91253 1.00000
  Te3 Te 0.00000 0.50000 0.50000 1.00000
  Te4 Te 0.19448 0.41844 0.08747 1.00000
  Te5 Te 0.80552 0.58156 0.91253 1.00000
  Pb1 Pb 0.30716 0.47089 0.77805 1.00000
  Pb2 Pb 0.69284 0.52911 0.22195 1.00000
  Pb3 Pb 0.76331 0.25760 0.02091 1.00000
  Pb4 Pb 0.23669 0.74240 0.97909 1.00000
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