Navigation

HEAS Data Platform · Materials Science Database

Tl3InPb2

Alexandria ALEX

Alex-ID: agm040778667 · Space group: Cmmm (#65)

Basic Information

Formula
Tl3InPb2
Alex-ID
agm040778667
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.73
ų
Cell a
7.1961
Å
Cell b
7.1961
Å
Cell c
5.3243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3InPb2
Tl
3.00 · 50.0%
In
1.00 · 16.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0121
eV/atom
Corrected total energy
-17.2126
eV
Raw total energy
-17.2126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
2.2623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Tl6In In TlPb

Computed at

2025-04-13 16:19:00

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: agm040778667).

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 agm040778667
data_agm040778667
_cell_length_a     7.19611
_cell_length_b     7.19611
_cell_length_c     5.32430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.76603
_cell_volume       181.73256
_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 0.83319 0.16681 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.16681 0.83319 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.33565 0.66435 0.50000 1.00000
  Pb2 Pb 0.66435 0.33565 0.50000 1.00000
Get direct link