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TePbCl6

Alexandria ALEX

Alex-ID: agm003766331 · Space group: R-3 (#148)

Basic Information

Formula
TePbCl6
Alex-ID
agm003766331
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
249.82
ų
Cell a
6.7881
Å
Cell b
6.7875
Å
Cell c
7.3862
Å
α angle
62.64
°
β angle
62.64
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePbCl6
Te
1.00 · 12.5%
Pb
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-1.2157
eV/atom
Corrected total energy
-24.0987
eV
Raw total energy
-24.0987
eV

Electronic Structure

Indirect band gap
1.9275
eV
Direct band gap
1.9275
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

PbCl2 TeCl4

Computed at

2022-04-20 00:10:37.387276

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: agm003766331).

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 agm003766331
data_agm003766331
_cell_length_a     6.78812
_cell_length_b     6.78750
_cell_length_c     7.38625
_cell_angle_alpha  62.64132
_cell_angle_beta   62.64454
_cell_angle_gamma  60.00502
_cell_volume       249.81902
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.06358 0.39628 0.76461 1.00000
  Cl2 Cl 0.77561 0.06361 0.76456 1.00000
  Cl3 Cl 0.60379 0.22429 0.23551 1.00000
  Cl4 Cl 0.22439 0.93639 0.23544 1.00000
  Cl5 Cl 0.93642 0.60372 0.23539 1.00000
  Cl6 Cl 0.39621 0.77571 0.76449 1.00000
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