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Tl2In4Pb5

Alexandria ALEX

Alex-ID: agm005644056 · Space group: Immm (#71)

Basic Information

Formula
Tl2In4Pb5
Alex-ID
agm005644056
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
345.92
ų
Cell a
3.4124
Å
Cell b
8.9764
Å
Cell c
12.2712
Å
α angle
111.45
°
β angle
97.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In4Pb5
Tl
2.00 · 18.2%
In
4.00 · 36.4%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
0.1030
eV/atom
Corrected total energy
-33.2202
eV
Raw total energy
-33.2202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
6.0698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Tl2Pb7 In TlPb

Computed at

2023-06-21 17:24:00.857387

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: agm005644056).

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 agm005644056
data_agm005644056
_cell_length_a     3.41244
_cell_length_b     8.97637
_cell_length_c     12.27123
_cell_angle_alpha  111.45350
_cell_angle_beta   97.99248
_cell_angle_gamma  89.99999
_cell_volume       345.91516
_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 0.73269 0.73269 0.46539 1.00000
  Tl2 Tl 0.26731 0.26731 0.53461 1.00000
  In1 In 0.40504 0.40504 0.81007 1.00000
  In2 In 0.00000 0.31174 0.00000 1.00000
  In3 In 0.59496 0.59496 0.18993 1.00000
  In4 In 1.00000 0.68826 1.00000 1.00000
  Pb1 Pb 0.86246 0.05174 0.72491 1.00000
  Pb2 Pb 0.13754 0.94826 0.27509 1.00000
  Pb3 Pb 0.86246 0.67318 0.72491 1.00000
  Pb4 Pb 0.50000 0.00000 0.00000 1.00000
  Pb5 Pb 0.13754 0.32682 0.27509 1.00000
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