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Tl3(Sb2Pb)2

Alexandria ALEX

Alex-ID: agm005691196 · Space group: C2/m (#12)

Basic Information

Formula
Tl3(Sb2Pb)2
Alex-ID
agm005691196
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.55
ų
Cell a
5.4694
Å
Cell b
6.6574
Å
Cell c
8.8469
Å
α angle
111.56
°
β angle
108.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(Sb2Pb)2
Tl
3.00 · 33.3%
Sb
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
0.0382
eV/atom
Corrected total energy
-30.6616
eV
Raw total energy
-30.6616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_399_spg71

Decomposition

Tl2Sb TlSbPb Sb

Computed at

2023-06-28 03:55:07.438271

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: agm005691196).

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 agm005691196
data_agm005691196
_cell_length_a     5.46939
_cell_length_b     6.65738
_cell_length_c     8.84689
_cell_angle_alpha  111.56432
_cell_angle_beta   108.00565
_cell_angle_gamma  90.00006
_cell_volume       282.55179
_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 0.11684 0.60289 0.23368 1.00000
  Tl2 Tl 0.88316 0.39711 0.76632 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.47571 0.68794 0.95141 1.00000
  Sb2 Sb 0.22807 0.28095 0.45615 1.00000
  Sb3 Sb 0.52429 0.31206 0.04859 1.00000
  Sb4 Sb 0.77193 0.71905 0.54385 1.00000
  Pb1 Pb 0.66736 0.02009 0.33472 1.00000
  Pb2 Pb 0.33264 0.97991 0.66528 1.00000
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