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Te2Pb6Se3S

Alexandria ALEX

Alex-ID: agm004635588 · Space group: C2/m (#12)

Basic Information

Formula
Te2Pb6Se3S
Alex-ID
agm004635588
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.90
ų
Cell a
7.7137
Å
Cell b
7.7137
Å
Cell c
7.7085
Å
α angle
99.64
°
β angle
99.64
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Pb6Se3S
Te
2.00 · 16.7%
Pb
6.00 · 50.0%
Se
3.00 · 25.0%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.5426
eV/atom
Corrected total energy
-49.6438
eV
Raw total energy
-48.9803
eV

Electronic Structure

Indirect band gap
0.5147
eV
Direct band gap
0.5147
eV
DOS at Fermi level
-0.0210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TePb PbS PbSe

Computed at

2022-06-30 05:57:59.694748

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: agm004635588).

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 agm004635588
data_agm004635588
_cell_length_a     7.71374
_cell_length_b     7.71374
_cell_length_c     7.70852
_cell_angle_alpha  99.63595
_cell_angle_beta   99.63595
_cell_angle_gamma  120.08806
_cell_volume       373.90453
_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 0.33478 0.66522 0.00000 1.00000
  Te2 Te 0.66522 0.33478 0.00000 1.00000
  Pb1 Pb 0.91369 0.59608 0.74142 1.00000
  Pb2 Pb 0.77025 0.77025 0.25342 1.00000
  Pb3 Pb 0.08631 0.40392 0.25858 1.00000
  Pb4 Pb 0.59608 0.91369 0.74142 1.00000
  Pb5 Pb 0.22975 0.22975 0.74658 1.00000
  Pb6 Pb 0.40392 0.08631 0.25858 1.00000
  Se1 Se 0.17380 0.82620 0.50000 1.00000
  Se2 Se 0.82620 0.17380 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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