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Tl6TePb2

Alexandria ALEX

Alex-ID: agm005755162 · Space group: C2/m (#12)

Basic Information

Formula
Tl6TePb2
Alex-ID
agm005755162
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.80
ų
Cell a
4.6624
Å
Cell b
8.9634
Å
Cell c
7.8919
Å
α angle
94.90
°
β angle
109.17
°
γ angle
74.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6TePb2
Tl
6.00 · 66.7%
Te
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.0297
eV/atom
Corrected total energy
-25.0229
eV
Raw total energy
-25.0229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0721
eV
DOS at Fermi level
3.9899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1993_spg12

Decomposition

Tl2Te Tl TlPb

Computed at

2023-07-09 20:29:27.583520

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: agm005755162).

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 agm005755162
data_agm005755162
_cell_length_a     4.66237
_cell_length_b     8.96338
_cell_length_c     7.89191
_cell_angle_alpha  94.89946
_cell_angle_beta   109.17120
_cell_angle_gamma  74.92529
_cell_volume       300.79670
_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 0.98639 0.34638 0.83239 1.00000
  Tl2 Tl 0.33278 0.65362 0.83239 1.00000
  Tl3 Tl 0.35518 0.00000 0.68475 1.00000
  Tl4 Tl 0.66722 0.34638 0.16761 1.00000
  Tl5 Tl 0.01361 0.65362 0.16761 1.00000
  Tl6 Tl 0.64482 1.00000 0.31525 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.31901 0.36198 0.50000 1.00000
  Pb2 Pb 0.68099 0.63802 0.50000 1.00000
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