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Tl(InPb3)2

Alexandria ALEX

Alex-ID: agm003481998 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Tl(InPb3)2
Alex-ID
agm003481998
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
696.95
ų
Cell a
6.8109
Å
Cell b
6.8109
Å
Cell c
15.0241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(InPb3)2
Tl
2.00 · 11.1%
In
4.00 · 22.2%
Pb
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3658
eV/atom
Formation energy
0.3580
eV/atom
Corrected total energy
-53.8676
eV
Raw total energy
-53.8676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_541_spg136

Decomposition

TlPb5 Pb In

Computed at

2022-02-24 22:31:46.476060

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: agm003481998).

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 agm003481998
data_agm003481998
_cell_length_a     6.81092
_cell_length_b     6.81092
_cell_length_c     15.02414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       696.95020
_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 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.33747 1.00000
  In2 In 0.50000 0.50000 0.66253 1.00000
  In3 In 0.00000 0.00000 0.16253 1.00000
  In4 In 0.00000 0.00000 0.83747 1.00000
  Pb1 Pb 0.69025 0.69025 0.17660 1.00000
  Pb2 Pb 0.69025 0.69025 0.82340 1.00000
  Pb3 Pb 0.68435 0.68435 0.50000 1.00000
  Pb4 Pb 0.81565 0.18435 0.00000 1.00000
  Pb5 Pb 0.80975 0.19025 0.32340 1.00000
  Pb6 Pb 0.80975 0.19025 0.67660 1.00000
  Pb7 Pb 0.19025 0.80975 0.32340 1.00000
  Pb8 Pb 0.19025 0.80975 0.67660 1.00000
  Pb9 Pb 0.18435 0.81565 0.00000 1.00000
  Pb10 Pb 0.31565 0.31565 0.50000 1.00000
  Pb11 Pb 0.30975 0.30975 0.17660 1.00000
  Pb12 Pb 0.30975 0.30975 0.82340 1.00000
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