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Tl3Cu2PbCl8

Alexandria ALEX

Alex-ID: agm004669727 · Space group: P-3m1 (#164)

Basic Information

Formula
Tl3Cu2PbCl8
Alex-ID
agm004669727
Elements
4
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
434.94
ų
Cell a
7.4304
Å
Cell b
7.4304
Å
Cell c
9.0965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cu2PbCl8
Tl
3.00 · 21.4%
Cu
2.00 · 14.3%
Pb
1.00 · 7.1%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-1.1506
eV/atom
Corrected total energy
-45.2659
eV
Raw total energy
-45.2659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9286
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

AB2C3D8_188_spg164

Decomposition

Tl(CuCl2)2 Tl2PbCl4

Computed at

2022-06-22 09:09:43.395659

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: agm004669727).

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 agm004669727
data_agm004669727
_cell_length_a     7.43039
_cell_length_b     7.43039
_cell_length_c     9.09651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       434.93900
_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
  Tl1 Tl 0.33333 0.66667 0.63348 1.00000
  Tl2 Tl 0.66667 0.33333 0.36652 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33333 0.66667 0.19261 1.00000
  Cu2 Cu 0.66667 0.33333 0.80739 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.33333 0.66667 0.95150 1.00000
  Cl2 Cl 0.66667 0.33333 0.04850 1.00000
  Cl3 Cl 0.17210 0.82790 0.30866 1.00000
  Cl4 Cl 0.82790 0.17210 0.69134 1.00000
  Cl5 Cl 0.17210 0.34421 0.30866 1.00000
  Cl6 Cl 0.82790 0.65579 0.69134 1.00000
  Cl7 Cl 0.65579 0.82790 0.30866 1.00000
  Cl8 Cl 0.34421 0.17210 0.69134 1.00000
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