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Cs3Tl3Pb8

Alexandria ALEX

Alex-ID: agm005688531 · Space group: Immm (#71)

Basic Information

Formula
Cs3Tl3Pb8
Alex-ID
agm005688531
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
531.95
ų
Cell a
5.2519
Å
Cell b
10.4970
Å
Cell c
10.4970
Å
α angle
75.73
°
β angle
75.51
°
γ angle
75.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tl3Pb8
Cs
3.00 · 21.4%
Tl
3.00 · 21.4%
Pb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.0940
eV/atom
Corrected total energy
-40.6506
eV
Raw total energy
-40.6506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
6.3301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

TlPb Cs4Pb9 Tl

Computed at

2023-06-29 10:33:04.524336

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: agm005688531).

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 agm005688531
data_agm005688531
_cell_length_a     5.25192
_cell_length_b     10.49701
_cell_length_c     10.49701
_cell_angle_alpha  75.73463
_cell_angle_beta   75.51286
_cell_angle_gamma  75.51286
_cell_volume       531.94599
_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 0.50000 0.50000 1.00000
  Cs2 Cs 0.79826 0.20174 0.20174 1.00000
  Cs3 Cs 0.20174 0.79826 0.79826 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.82123 0.17877 1.00000
  Tl3 Tl 1.00000 0.17877 0.82123 1.00000
  Pb1 Pb 0.65953 0.05962 0.62131 1.00000
  Pb2 Pb 0.34047 0.94038 0.37869 1.00000
  Pb3 Pb 0.65953 0.62131 0.05962 1.00000
  Pb4 Pb 0.34047 0.37869 0.94038 1.00000
  Pb5 Pb 0.85712 0.78120 0.50456 1.00000
  Pb6 Pb 0.14288 0.21880 0.49544 1.00000
  Pb7 Pb 0.85712 0.50456 0.78120 1.00000
  Pb8 Pb 0.14288 0.49544 0.21880 1.00000
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