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Tl3Bi2Pb7

Alexandria ALEX

Alex-ID: agm005605904 · Space group: P2/m (#10)

Basic Information

Formula
Tl3Bi2Pb7
Alex-ID
agm005605904
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
390.41
ų
Cell a
3.4564
Å
Cell b
5.9138
Å
Cell c
19.0997
Å
α angle
90.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Bi2Pb7
Tl
3.00 · 25.0%
Bi
2.00 · 16.7%
Pb
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
0.0365
eV/atom
Corrected total energy
-40.3815
eV
Raw total energy
-40.3815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

TlPb5 TlBiPb

Computed at

2023-06-13 17:39:23.332754

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: agm005605904).

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 agm005605904
data_agm005605904
_cell_length_a     3.45642
_cell_length_b     5.91381
_cell_length_c     19.09973
_cell_angle_alpha  90.14606
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00001
_cell_volume       390.40911
_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 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.22965 0.36215 1.00000
  Tl3 Tl 1.00000 0.77035 0.63785 1.00000
  Bi1 Bi 0.50000 0.72630 0.29673 1.00000
  Bi2 Bi 0.50000 0.27370 0.70327 1.00000
  Pb1 Pb 0.50000 0.74954 0.46415 1.00000
  Pb2 Pb 0.50000 0.25046 0.53585 1.00000
  Pb3 Pb 1.00000 0.67334 0.14630 1.00000
  Pb4 Pb 0.00000 0.00000 0.00000 1.00000
  Pb5 Pb 0.00000 0.32666 0.85370 1.00000
  Pb6 Pb 0.50000 0.82337 0.81582 1.00000
  Pb7 Pb 0.50000 0.17663 0.18418 1.00000
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