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Tl3In5Pb4

Alexandria ALEX

Alex-ID: agm005695810 · Space group: P-1 (#2)

Basic Information

Formula
Tl3In5Pb4
Alex-ID
agm005695810
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
356.55
ų
Cell a
6.7865
Å
Cell b
7.3497
Å
Cell c
11.7727
Å
α angle
126.87
°
β angle
102.74
°
γ angle
110.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In5Pb4
Tl
3.00 · 25.0%
In
5.00 · 41.7%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
0.0272
eV/atom
Corrected total energy
-35.4535
eV
Raw total energy
-35.4535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0564
eV
DOS at Fermi level
4.3993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_163_spg2

Decomposition

Tl2Pb7 In TlPb

Computed at

2023-06-29 16:08:41.202917

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: agm005695810).

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 agm005695810
data_agm005695810
_cell_length_a     6.78655
_cell_length_b     7.34974
_cell_length_c     11.77275
_cell_angle_alpha  126.86987
_cell_angle_beta   102.74234
_cell_angle_gamma  110.96230
_cell_volume       356.54922
_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 0.74912 0.48673 0.49670 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.25088 0.51327 0.50330 1.00000
  In1 In 0.17691 0.67747 0.83980 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.41807 0.17375 0.84029 1.00000
  In4 In 0.58193 0.82625 0.15971 1.00000
  In5 In 0.82309 0.32253 0.16020 1.00000
  Pb1 Pb 0.91412 0.17103 0.83515 1.00000
  Pb2 Pb 0.66727 0.66379 0.83569 1.00000
  Pb3 Pb 0.33273 0.33621 0.16431 1.00000
  Pb4 Pb 0.08588 0.82897 0.16485 1.00000
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