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Tl2InPb2

Alexandria ALEX

Alex-ID: agm033673256 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2InPb2
Alex-ID
agm033673256
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
152.82
ų
Cell a
12.6799
Å
Cell b
12.6799
Å
Cell c
12.6799
Å
α angle
164.11
°
β angle
164.11
°
γ angle
22.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2InPb2
Tl
2.00 · 40.0%
In
1.00 · 20.0%
Pb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-14.8861
eV
Raw total energy
-14.8861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_569_spg2

Decomposition

In TlPb

Computed at

2025-04-13 23:02:52

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: agm033673256).

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 agm033673256
data_agm033673256
_cell_length_a     12.67985
_cell_length_b     12.67985
_cell_length_c     12.67985
_cell_angle_alpha  164.10839
_cell_angle_beta   164.10839
_cell_angle_gamma  22.54738
_cell_volume       152.82182
_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 0.19746 0.19746 0.00000 1.00000
  Tl2 Tl 0.80254 0.80254 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.59557 0.59557 0.00000 1.00000
  Pb2 Pb 0.40443 0.40443 0.00000 1.00000
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