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Tl5In6Pb

Alexandria ALEX

Alex-ID: agm006111326 · Space group: Immm (#71)

Basic Information

Formula
Tl5In6Pb
Alex-ID
agm006111326
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
349.39
ų
Cell a
4.4144
Å
Cell b
10.6302
Å
Cell c
9.4305
Å
α angle
124.56
°
β angle
104.05
°
γ angle
89.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5In6Pb
Pb
1.00 · 8.3%
Tl
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-31.6865
eV
Raw total energy
-31.6865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_46_spg71

Decomposition

Tl6In In TlPb

Computed at

2023-08-29 01:21:23.821844

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: agm006111326).

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 agm006111326
data_agm006111326
_cell_length_a     4.41444
_cell_length_b     10.63018
_cell_length_c     9.43055
_cell_angle_alpha  124.55724
_cell_angle_beta   104.05073
_cell_angle_gamma  89.11237
_cell_volume       349.39265
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66889 0.16889 0.33778 1.00000
  Tl2 Tl 0.33514 0.33514 0.67028 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.66486 0.66486 0.32972 1.00000
  Tl5 Tl 0.33111 0.83111 0.66222 1.00000
  In1 In 0.83423 0.58714 0.66850 1.00000
  In2 In 0.83427 0.08136 0.66850 1.00000
  In3 In 0.50110 0.75477 1.00000 1.00000
  In4 In 0.49890 0.24523 0.00000 1.00000
  In5 In 0.16573 0.91864 0.33150 1.00000
  In6 In 0.16577 0.41286 0.33150 1.00000
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