Navigation

HEAS Data Platform · Materials Science Database

Tl3(InPb2)2

Alexandria ALEX

Alex-ID: agm003333150 · Space group: P-1 (#2)

Basic Information

Formula
Tl3(InPb2)2
Alex-ID
agm003333150
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
273.79
ų
Cell a
6.0376
Å
Cell b
6.0857
Å
Cell c
9.2505
Å
α angle
71.29
°
β angle
90.44
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(InPb2)2
Tl
3.00 · 33.3%
In
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
0.0086
eV/atom
Corrected total energy
-27.3941
eV
Raw total energy
-27.3941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_284_spg2

Decomposition

Tl2Pb7 In TlPb

Computed at

2022-01-29 16:12:10.993676

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: agm003333150).

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 agm003333150
data_agm003333150
_cell_length_a     6.03760
_cell_length_b     6.08565
_cell_length_c     9.25049
_cell_angle_alpha  71.29419
_cell_angle_beta   90.44105
_cell_angle_gamma  60.28202
_cell_volume       273.79253
_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 0.55831 0.22278 0.66358 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.44169 0.77722 0.33642 1.00000
  In1 In 0.77732 0.10616 0.33582 1.00000
  In2 In 0.22268 0.89384 0.66418 1.00000
  Pb1 Pb 0.33077 0.33607 0.00080 1.00000
  Pb2 Pb 0.89475 0.56088 0.66342 1.00000
  Pb3 Pb 0.10525 0.43912 0.33658 1.00000
  Pb4 Pb 0.66923 0.66393 0.99920 1.00000
Get direct link