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HEAS Data Platform · Materials Science Database

Tl6In2Pb5

Alexandria ALEX

Alex-ID: agm005658088 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tl6In2Pb5
Alex-ID
agm005658088
Elements
3
Sites
26
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
817.78
ų
Cell a
6.1189
Å
Cell b
15.7984
Å
Cell c
9.5018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
62.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6In2Pb5
Tl
12.00 · 46.2%
In
4.00 · 15.4%
Pb
10.00 · 38.5%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
0.0461
eV/atom
Corrected total energy
-75.3581
eV
Raw total energy
-75.3581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
10.0516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_99_spg14

Decomposition

Tl6In In TlPb

Computed at

2023-06-19 23:30:36.521154

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: agm005658088).

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 agm005658088
data_agm005658088
_cell_length_a     6.11886
_cell_length_b     15.79845
_cell_length_c     9.50177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  62.91311
_cell_volume       817.77505
_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 0.86760 0.12257 0.50948 1.00000
  Tl2 Tl 0.13240 0.87743 0.49052 1.00000
  Tl3 Tl 0.86760 0.62257 0.99052 1.00000
  Tl4 Tl 0.13240 0.37743 0.00948 1.00000
  Tl5 Tl 0.70359 0.28031 0.18588 1.00000
  Tl6 Tl 0.29641 0.71969 0.81412 1.00000
  Tl7 Tl 0.70359 0.78031 0.31412 1.00000
  Tl8 Tl 0.29641 0.21969 0.68588 1.00000
  Tl9 Tl 0.15665 0.54728 0.31239 1.00000
  Tl10 Tl 0.84335 0.45272 0.68761 1.00000
  Tl11 Tl 0.15665 0.04728 0.18761 1.00000
  Tl12 Tl 0.84335 0.95272 0.81239 1.00000
  In1 In 0.80927 0.44650 0.31470 1.00000
  In2 In 0.19073 0.55350 0.68530 1.00000
  In3 In 0.80927 0.94650 0.18530 1.00000
  In4 In 0.19073 0.05350 0.81470 1.00000
  Pb1 Pb 0.49596 0.36204 0.51785 1.00000
  Pb2 Pb 0.50404 0.63796 0.48215 1.00000
  Pb3 Pb 0.49596 0.86204 0.98215 1.00000
  Pb4 Pb 0.50404 0.13796 0.01785 1.00000
  Pb5 Pb 0.25808 0.73069 0.16530 1.00000
  Pb6 Pb 0.74192 0.26931 0.83470 1.00000
  Pb7 Pb 0.25808 0.23069 0.33470 1.00000
  Pb8 Pb 0.74192 0.76931 0.66530 1.00000
  Pb9 Pb 0.50000 0.50000 0.00000 1.00000
  Pb10 Pb 0.50000 0.00000 0.50000 1.00000
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