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Tl3Sb(Te3Pb)2

Alexandria ALEX

Alex-ID: agm004645641 · Space group: C2/m (#12)

Basic Information

Formula
Tl3Sb(Te3Pb)2
Alex-ID
agm004645641
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.30
ų
Cell a
7.9285
Å
Cell b
7.9285
Å
Cell c
8.0921
Å
α angle
99.70
°
β angle
99.70
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Sb(Te3Pb)2
Tl
3.00 · 25.0%
Sb
1.00 · 8.3%
Te
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.2522
eV/atom
Corrected total energy
-40.5149
eV
Raw total energy
-40.5149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
8.9550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tl9SbTe6 Tl2Te3 TlSbTe2 TePb

Computed at

2022-06-29 00:47:15.400606

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: agm004645641).

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 agm004645641
data_agm004645641
_cell_length_a     7.92847
_cell_length_b     7.92847
_cell_length_c     8.09213
_cell_angle_alpha  99.69749
_cell_angle_beta   99.69749
_cell_angle_gamma  120.09578
_cell_volume       414.29753
_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 0.17492 0.82508 0.50000 1.00000
  Tl2 Tl 0.82508 0.17492 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.92219 0.60242 0.76678 1.00000
  Te2 Te 0.76641 0.76641 0.24396 1.00000
  Te3 Te 0.07781 0.39758 0.23322 1.00000
  Te4 Te 0.60242 0.92219 0.76678 1.00000
  Te5 Te 0.23359 0.23359 0.75604 1.00000
  Te6 Te 0.39758 0.07781 0.23322 1.00000
  Pb1 Pb 0.33736 0.66264 0.00000 1.00000
  Pb2 Pb 0.66264 0.33736 0.00000 1.00000
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