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Tl2CuPbCl5

Alexandria ALEX

Alex-ID: agm005158227 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tl2CuPbCl5
Alex-ID
agm005158227
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
537.84
ų
Cell a
4.2037
Å
Cell b
9.5183
Å
Cell c
13.7823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CuPbCl5
Tl
4.00 · 22.2%
Cu
2.00 · 11.1%
Pb
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-1.2511
eV/atom
Corrected total energy
-60.2604
eV
Raw total energy
-60.2604
eV

Electronic Structure

Indirect band gap
1.4547
eV
Direct band gap
1.4563
eV
DOS at Fermi level
-0.0002
Total magnetisation
-0.0063
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Cu3Cl4 Tl2PbCl4 Cu

Computed at

2023-01-24 01:06:03.302083

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: agm005158227).

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 agm005158227
data_agm005158227
_cell_length_a     4.20368
_cell_length_b     9.51835
_cell_length_c     13.78225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.75721
_cell_volume       537.84424
_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 0.87588 0.75177 0.83944 1.00000
  Tl2 Tl 0.10353 0.20707 0.68279 1.00000
  Tl3 Tl 0.12412 0.24823 0.33944 1.00000
  Tl4 Tl 0.89647 0.79293 0.18279 1.00000
  Cu1 Cu 0.54710 0.09420 0.92550 1.00000
  Cu2 Cu 0.45290 0.90580 0.42550 1.00000
  Pb1 Pb 0.80780 0.61559 0.53136 1.00000
  Pb2 Pb 0.19220 0.38441 0.03136 1.00000
  Cl1 Cl 0.34246 0.68493 0.01331 1.00000
  Cl2 Cl 0.67962 0.35925 0.88254 1.00000
  Cl3 Cl 0.49510 0.99019 0.77256 1.00000
  Cl4 Cl 0.29509 0.59018 0.67577 1.00000
  Cl5 Cl 0.97114 0.94227 0.50070 1.00000
  Cl6 Cl 0.65754 0.31507 0.51331 1.00000
  Cl7 Cl 0.32038 0.64075 0.38254 1.00000
  Cl8 Cl 0.50490 0.00981 0.27256 1.00000
  Cl9 Cl 0.70491 0.40982 0.17577 1.00000
  Cl10 Cl 0.02886 0.05773 0.00070 1.00000
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