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Tl5(InPb2)2

Alexandria ALEX

Alex-ID: agm005644065 · Space group: P-1 (#2)

Basic Information

Formula
Tl5(InPb2)2
Alex-ID
agm005644065
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
336.03
ų
Cell a
3.5650
Å
Cell b
7.7439
Å
Cell c
12.5140
Å
α angle
86.82
°
β angle
84.24
°
γ angle
78.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(InPb2)2
Tl
5.00 · 45.5%
In
2.00 · 18.2%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
0.0134
eV/atom
Corrected total energy
-32.0566
eV
Raw total energy
-32.0566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_656_spg12

Decomposition

Tl6In In TlPb

Computed at

2023-06-21 19:05:08.706565

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: agm005644065).

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 agm005644065
data_agm005644065
_cell_length_a     3.56504
_cell_length_b     7.74394
_cell_length_c     12.51403
_cell_angle_alpha  86.82178
_cell_angle_beta   84.23691
_cell_angle_gamma  78.01882
_cell_volume       336.03353
_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 0.81041 0.59488 0.27486 1.00000
  Tl2 Tl 0.53854 0.22734 0.18667 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.46146 0.77266 0.81333 1.00000
  Tl5 Tl 0.18959 0.40512 0.72514 1.00000
  In1 In 0.91854 0.04276 0.63415 1.00000
  In2 In 0.08146 0.95724 0.36585 1.00000
  Pb1 Pb 0.64665 0.68954 0.54055 1.00000
  Pb2 Pb 0.73566 0.13100 0.90640 1.00000
  Pb3 Pb 0.35335 0.31046 0.45945 1.00000
  Pb4 Pb 0.26434 0.86900 0.09360 1.00000
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