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TePbS5

Alexandria ALEX

Alex-ID: agm005752102 · Space group: P-1 (#2)

Basic Information

Formula
TePbS5
Alex-ID
agm005752102
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
387.79
ų
Cell a
5.1663
Å
Cell b
10.0275
Å
Cell c
10.2717
Å
α angle
105.39
°
β angle
105.68
°
γ angle
120.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePbS5
Te
2.00 · 14.3%
Pb
2.00 · 14.3%
S
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.4614
eV/atom
Corrected total energy
-61.4336
eV
Raw total energy
-54.7990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5175
eV
DOS at Fermi level
1.2780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1329_spg2

Decomposition

PbS13 Te PbS

Computed at

2023-07-15 09:45:12.800974

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: agm005752102).

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 agm005752102
data_agm005752102
_cell_length_a     5.16635
_cell_length_b     10.02753
_cell_length_c     10.27171
_cell_angle_alpha  105.38598
_cell_angle_beta   105.67869
_cell_angle_gamma  120.21928
_cell_volume       387.79210
_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 0.73532 0.31833 0.54936 1.00000
  Te2 Te 0.26468 0.68167 0.45064 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  S1 S 0.24799 0.80593 0.88468 1.00000
  S2 S 0.39542 0.00237 0.27977 1.00000
  S3 S 0.99689 0.55843 0.86066 1.00000
  S4 S 0.70838 0.52620 0.42580 1.00000
  S5 S 0.96671 0.17483 0.68168 1.00000
  S6 S 0.03329 0.82517 0.31832 1.00000
  S7 S 0.29162 0.47380 0.57420 1.00000
  S8 S 0.00311 0.44157 0.13934 1.00000
  S9 S 0.60458 0.99763 0.72023 1.00000
  S10 S 0.75201 0.19407 0.11532 1.00000
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