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Tl2In5BiPb

Alexandria ALEX

Alex-ID: agm005176897 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tl2In5BiPb
Alex-ID
agm005176897
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
563.29
ų
Cell a
8.0226
Å
Cell b
8.0226
Å
Cell c
10.4295
Å
α angle
112.62
°
β angle
112.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In5BiPb
Tl
4.00 · 22.2%
In
10.00 · 55.6%
Bi
2.00 · 11.1%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
0.1353
eV/atom
Corrected total energy
-49.9052
eV
Raw total energy
-49.9052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

TlBiPb Tl2Pb7 Tl2Bi In

Computed at

2023-01-07 23:04:49.421280

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: agm005176897).

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 agm005176897
data_agm005176897
_cell_length_a     8.02264
_cell_length_b     8.02264
_cell_length_c     10.42950
_cell_angle_alpha  112.61972
_cell_angle_beta   112.61972
_cell_angle_gamma  90.00000
_cell_volume       563.28621
_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 0.13285 0.36715 0.00000 1.00000
  Tl2 Tl 0.63285 0.13285 1.00000 1.00000
  Tl3 Tl 0.36715 0.86715 0.00000 1.00000
  Tl4 Tl 0.86715 0.63285 0.00000 1.00000
  In1 In 0.91983 0.41983 0.29815 1.00000
  In2 In 0.62168 0.12168 0.70185 1.00000
  In3 In 0.08017 0.58017 0.70185 1.00000
  In4 In 0.12168 0.08017 0.70185 1.00000
  In5 In 0.58017 0.62168 0.70185 1.00000
  In6 In 0.87832 0.91983 0.29815 1.00000
  In7 In 0.41983 0.37832 0.29815 1.00000
  In8 In 0.37832 0.87832 0.29815 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.25000 0.75000 0.50000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Pb1 Pb 0.25000 0.25000 0.50000 1.00000
  Pb2 Pb 0.75000 0.75000 0.50000 1.00000
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