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Tl3SbPb

Alexandria ALEX

Alex-ID: agm003708564 · Space group: C2/m (#12)

Basic Information

Formula
Tl3SbPb
Alex-ID
agm003708564
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.78
ų
Cell a
6.9940
Å
Cell b
6.9940
Å
Cell c
8.8383
Å
α angle
100.47
°
β angle
126.37
°
γ angle
91.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3SbPb
Tl
6.00 · 60.0%
Sb
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
0.0443
eV/atom
Corrected total energy
-29.4157
eV
Raw total energy
-29.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
4.8400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1665_spg5

Decomposition

Tl5Sb TlSbPb TlPb

Computed at

2022-04-17 13:53:30.891956

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: agm003708564).

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 agm003708564
data_agm003708564
_cell_length_a     6.99400
_cell_length_b     6.99400
_cell_length_c     8.83830
_cell_angle_alpha  100.47490
_cell_angle_beta   126.36505
_cell_angle_gamma  91.20171
_cell_volume       337.78050
_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 0.75975 0.91644 0.18347 1.00000
  Tl2 Tl 0.26703 0.42372 0.18347 1.00000
  Tl3 Tl 0.73297 0.57628 0.81653 1.00000
  Tl4 Tl 0.77855 0.42735 0.20590 1.00000
  Tl5 Tl 0.24025 0.08356 0.81653 1.00000
  Tl6 Tl 0.22145 0.57265 0.79410 1.00000
  Sb1 Sb 0.74697 0.76312 0.51009 1.00000
  Sb2 Sb 0.25303 0.23688 0.48991 1.00000
  Pb1 Pb 0.72593 0.07653 0.80246 1.00000
  Pb2 Pb 0.27407 0.92347 0.19754 1.00000
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