Navigation

HEAS Data Platform · Materials Science Database

Tl2In6Pb5

Alexandria ALEX

Alex-ID: agm005658070 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tl2In6Pb5
Alex-ID
agm005658070
Elements
3
Sites
26
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
789.81
ų
Cell a
6.3493
Å
Cell b
12.0492
Å
Cell c
10.7634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
73.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In6Pb5
Tl
4.00 · 15.4%
In
12.00 · 46.2%
Pb
10.00 · 38.5%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
0.0586
eV/atom
Corrected total energy
-78.2618
eV
Raw total energy
-78.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
12.8659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_109_spg14

Decomposition

Tl2Pb7 In TlPb

Computed at

2023-06-20 02:13:38.360715

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: agm005658070).

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 agm005658070
data_agm005658070
_cell_length_a     6.34927
_cell_length_b     12.04916
_cell_length_c     10.76337
_cell_angle_alpha  90.00002
_cell_angle_beta   89.99997
_cell_angle_gamma  73.57089
_cell_volume       789.81296
_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 0.20517 0.25686 0.32797 1.00000
  Tl2 Tl 0.79483 0.74314 0.67203 1.00000
  Tl3 Tl 0.20517 0.75686 0.17203 1.00000
  Tl4 Tl 0.79483 0.24314 0.82797 1.00000
  In1 In 0.03267 0.99592 0.35595 1.00000
  In2 In 0.96733 0.00408 0.64405 1.00000
  In3 In 0.03267 0.49592 0.14405 1.00000
  In4 In 0.96733 0.50408 0.85595 1.00000
  In5 In 0.70479 0.26641 0.16820 1.00000
  In6 In 0.29521 0.73359 0.83180 1.00000
  In7 In 0.70479 0.76641 0.33180 1.00000
  In8 In 0.29521 0.23359 0.66820 1.00000
  In9 In 0.09521 0.56642 0.41206 1.00000
  In10 In 0.90479 0.43358 0.58794 1.00000
  In11 In 0.09521 0.06642 0.08794 1.00000
  In12 In 0.90479 0.93358 0.91206 1.00000
  Pb1 Pb 0.70894 0.23630 0.48057 1.00000
  Pb2 Pb 0.29106 0.76370 0.51943 1.00000
  Pb3 Pb 0.70894 0.73630 0.01943 1.00000
  Pb4 Pb 0.29106 0.26370 0.98057 1.00000
  Pb5 Pb 0.59249 0.50619 0.32768 1.00000
  Pb6 Pb 0.40751 0.49381 0.67232 1.00000
  Pb7 Pb 0.59249 0.00619 0.17232 1.00000
  Pb8 Pb 0.40751 0.99381 0.82768 1.00000
  Pb9 Pb 0.50000 0.50000 0.00000 1.00000
  Pb10 Pb 0.50000 0.00000 0.50000 1.00000
Get direct link