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Tl12In7Pb

Alexandria ALEX

Alex-ID: agm005779071 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tl12In7Pb
Alex-ID
agm005779071
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
610.11
ų
Cell a
9.7000
Å
Cell b
9.1150
Å
Cell c
9.1150
Å
α angle
71.87
°
β angle
69.22
°
γ angle
110.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12In7Pb
Tl
12.00 · 60.0%
In
7.00 · 35.0%
Pb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
0.0534
eV/atom
Corrected total energy
-50.4225
eV
Raw total energy
-50.4225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_21_spg148

Decomposition

Tl6In In TlPb

Computed at

2023-07-15 21:03:59.108876

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: agm005779071).

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 agm005779071
data_agm005779071
_cell_length_a     9.69997
_cell_length_b     9.11495
_cell_length_c     9.11495
_cell_angle_alpha  71.86528
_cell_angle_beta   69.22326
_cell_angle_gamma  110.77676
_cell_volume       610.10579
_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 0.60389 0.28217 0.18935 1.00000
  Tl2 Tl 0.20676 0.81065 0.47152 1.00000
  Tl3 Tl 0.29114 0.21570 0.09967 1.00000
  Tl4 Tl 0.60919 0.90033 0.31537 1.00000
  Tl5 Tl 0.67827 0.47152 0.71783 1.00000
  Tl6 Tl 0.92457 0.31537 0.78430 1.00000
  Tl7 Tl 0.07543 0.68463 0.21570 1.00000
  Tl8 Tl 0.32173 0.52848 0.28217 1.00000
  Tl9 Tl 0.39081 0.09967 0.68463 1.00000
  Tl10 Tl 0.70886 0.78430 0.90033 1.00000
  Tl11 Tl 0.79324 0.18935 0.52848 1.00000
  Tl12 Tl 0.39611 0.71783 0.81065 1.00000
  In1 In 0.00900 0.32970 0.10796 1.00000
  In2 In 0.88304 0.89204 0.43767 1.00000
  In3 In 0.32071 0.43767 0.67030 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  In5 In 0.67929 0.56233 0.32970 1.00000
  In6 In 0.11696 0.10796 0.56233 1.00000
  In7 In 0.99100 0.67030 0.89204 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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