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Tl2InPbCl5

Alexandria ALEX

Alex-ID: agm005162935 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Tl2InPbCl5
Alex-ID
agm005162935
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
661.03
ų
Cell a
4.3543
Å
Cell b
9.4203
Å
Cell c
16.5638
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2InPbCl5
Tl
4.00 · 22.2%
In
2.00 · 11.1%
Pb
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-1.3308
eV/atom
Corrected total energy
-58.9140
eV
Raw total energy
-58.9140
eV

Electronic Structure

Indirect band gap
2.6247
eV
Direct band gap
2.7601
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_215_spg36

Decomposition

InCl Tl2PbCl4

Computed at

2023-01-21 13:20:09.853734

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: agm005162935).

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 agm005162935
data_agm005162935
_cell_length_a     4.35425
_cell_length_b     9.42032
_cell_length_c     16.56383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.36241
_cell_volume       661.02937
_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 0.84487 0.68974 0.75581 1.00000
  Tl2 Tl 0.05162 0.10324 0.66475 1.00000
  Tl3 Tl 0.15513 0.31026 0.25581 1.00000
  Tl4 Tl 0.94838 0.89676 0.16475 1.00000
  In1 In 0.55377 0.10754 0.94088 1.00000
  In2 In 0.44623 0.89246 0.44088 1.00000
  Pb1 Pb 0.74149 0.48298 0.53153 1.00000
  Pb2 Pb 0.25851 0.51702 0.03153 1.00000
  Cl1 Cl 0.41482 0.82963 0.02753 1.00000
  Cl2 Cl 0.74124 0.48249 0.91635 1.00000
  Cl3 Cl 0.46415 0.92831 0.77175 1.00000
  Cl4 Cl 0.23441 0.46882 0.65332 1.00000
  Cl5 Cl 0.90140 0.80281 0.56205 1.00000
  Cl6 Cl 0.58518 0.17037 0.52753 1.00000
  Cl7 Cl 0.25876 0.51751 0.41635 1.00000
  Cl8 Cl 0.53585 0.07169 0.27175 1.00000
  Cl9 Cl 0.76559 0.53118 0.15332 1.00000
  Cl10 Cl 0.09860 0.19719 0.06205 1.00000
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