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HEAS Data Platform · Materials Science Database

Tl2Pb7

Alexandria ALEX

Alex-ID: agm010037264 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Pb7
Alex-ID
agm010037264
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.09
ų
Cell a
3.5700
Å
Cell b
6.1888
Å
Cell c
13.5143
Å
α angle
93.77
°
β angle
82.68
°
γ angle
107.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Pb7
Tl
2.00 · 22.2%
Pb
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-30.7386
eV
Raw total energy
-30.7386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
3.9181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_128_spg12

Decomposition

Tl2Pb7

Computed at

2024-05-10 18:49:10.914016

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: agm010037264).

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 agm010037264
data_agm010037264
_cell_length_a     3.57000
_cell_length_b     6.18879
_cell_length_c     13.51431
_cell_angle_alpha  93.77083
_cell_angle_beta   82.67926
_cell_angle_gamma  107.65126
_cell_volume       282.09141
_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 0.66727 0.66409 0.33346 1.00000
  Tl2 Tl 0.33273 0.33591 0.66654 1.00000
  Pb1 Pb 0.55799 0.88579 0.77751 1.00000
  Pb2 Pb 0.44201 0.11421 0.22249 1.00000
  Pb3 Pb 0.88944 0.21739 0.44416 1.00000
  Pb4 Pb 0.11056 0.78261 0.55584 1.00000
  Pb5 Pb 0.77836 0.44628 0.88966 1.00000
  Pb6 Pb 0.22164 0.55372 0.11034 1.00000
  Pb7 Pb 0.00000 0.00000 0.00000 1.00000
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