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Tl8SbPb4

Alexandria ALEX

Alex-ID: agm097370948 · Space group: P1 (#1)

Basic Information

Formula
Tl8SbPb4
Alex-ID
agm097370948
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
404.57
ų
Cell a
6.2470
Å
Cell b
7.6124
Å
Cell c
9.2928
Å
α angle
112.97
°
β angle
84.68
°
γ angle
94.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8SbPb4
Tl
8.00 · 61.5%
Sb
1.00 · 7.7%
Pb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
0.0017
eV/atom
Corrected total energy
-37.8642
eV
Raw total energy
-37.8642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1156_spg38

Decomposition

Tl5Sb TlSbPb TlPb

Computed at

2025-06-18 11:09:00

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: agm097370948).

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 agm097370948
data_agm097370948
_cell_length_a     6.24695
_cell_length_b     7.61240
_cell_length_c     9.29278
_cell_angle_alpha  112.97024
_cell_angle_beta   84.68396
_cell_angle_gamma  94.81869
_cell_volume       404.56936
_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 0.41969 0.99769 0.22846 1.00000
  Tl2 Tl 0.04714 0.22938 0.76827 1.00000
  Tl3 Tl 0.34622 0.84633 0.53671 1.00000
  Tl4 Tl 0.26973 0.70234 0.84535 1.00000
  Tl5 Tl 0.64808 0.46237 0.31191 1.00000
  Tl6 Tl 0.58272 0.30397 0.62215 1.00000
  Tl7 Tl 0.73201 0.60802 0.99891 1.00000
  Tl8 Tl 0.80194 0.77469 0.69415 1.00000
  Sb1 Sb 0.50023 0.15612 0.93910 1.00000
  Pb1 Pb 0.95544 0.08625 0.07272 1.00000
  Pb2 Pb 0.88403 0.92460 0.37442 1.00000
  Pb3 Pb 0.19584 0.52857 0.15012 1.00000
  Pb4 Pb 0.11692 0.37966 0.45774 1.00000
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