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Tl4Bi4Pb3

Alexandria ALEX

Alex-ID: agm005703675 · Space group: Cm (#8)

Basic Information

Formula
Tl4Bi4Pb3
Alex-ID
agm005703675
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
353.85
ų
Cell a
3.4671
Å
Cell b
5.6053
Å
Cell c
18.6379
Å
α angle
98.51
°
β angle
81.14
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Bi4Pb3
Tl
4.00 · 36.4%
Bi
4.00 · 36.4%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.0010
eV/atom
Corrected total energy
-36.1248
eV
Raw total energy
-36.1248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
6.0522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_116_spg2

Decomposition

TlBiPb Tl3(Bi2Pb)2 Tl2Bi

Computed at

2023-06-30 02:00:51.734326

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: agm005703675).

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 agm005703675
data_agm005703675
_cell_length_a     3.46707
_cell_length_b     5.60535
_cell_length_c     18.63791
_cell_angle_alpha  98.51004
_cell_angle_beta   81.13590
_cell_angle_gamma  90.04355
_cell_volume       353.85471
_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 0.90036 0.09828 0.18847 1.00000
  Tl2 Tl 0.36391 0.27653 0.55147 1.00000
  Tl3 Tl 0.70427 0.72276 0.44733 1.00000
  Tl4 Tl 0.17882 0.90307 0.81446 1.00000
  Bi1 Bi 0.36233 0.54543 0.09068 1.00000
  Bi2 Bi 0.59521 0.45351 0.90803 1.00000
  Bi3 Bi 0.85839 0.81237 0.62906 1.00000
  Bi4 Bi 0.19972 0.18754 0.37000 1.00000
  Pb1 Pb 0.36235 0.63792 0.27171 1.00000
  Pb2 Pb 0.72074 0.36153 0.72626 1.00000
  Pb3 Pb 0.75375 0.00120 0.00254 1.00000
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