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TePbS

Alexandria ALEX

Alex-ID: agm005692815 · Space group: C2/m (#12)

Basic Information

Formula
TePbS
Alex-ID
agm005692815
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.54
ų
Cell a
4.5952
Å
Cell b
4.5952
Å
Cell c
11.0383
Å
α angle
67.43
°
β angle
67.43
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePbS
Te
2.00 · 33.3%
Pb
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2167
eV/atom
Formation energy
-0.3633
eV/atom
Corrected total energy
-24.1349
eV
Raw total energy
-22.8080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
2.4595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7327_spg2

Decomposition

Te PbS

Computed at

2023-06-18 13:09:04.586833

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: agm005692815).

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 agm005692815
data_agm005692815
_cell_length_a     4.59516
_cell_length_b     4.59516
_cell_length_c     11.03828
_cell_angle_alpha  67.42501
_cell_angle_beta   67.42501
_cell_angle_gamma  90.26691
_cell_volume       195.54482
_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 0.40543 0.40543 0.84070 1.00000
  Te2 Te 0.59457 0.59457 0.15930 1.00000
  Pb1 Pb 0.91408 0.91408 0.82076 1.00000
  Pb2 Pb 0.08592 0.08592 0.17924 1.00000
  S1 S 0.15192 0.15192 0.49957 1.00000
  S2 S 0.84808 0.84808 0.50043 1.00000
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