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Te3Pb4S

Alexandria ALEX

Alex-ID: agm057233016 · Space group: P2/c (#13)

Basic Information

Formula
Te3Pb4S
Alex-ID
agm057233016
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
532.22
ų
Cell a
7.8786
Å
Cell b
9.1149
Å
Cell c
7.8603
Å
α angle
90.00
°
β angle
109.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Pb4S
Te
6.00 · 37.5%
Pb
8.00 · 50.0%
S
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.4968
eV/atom
Corrected total energy
-64.7205
eV
Raw total energy
-63.3936
eV

Electronic Structure

Indirect band gap
0.5865
eV
Direct band gap
0.5908
eV
DOS at Fermi level
-0.0596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

TePb PbS

Computed at

2024-10-28 18:02:34

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: agm057233016).

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 agm057233016
data_agm057233016
_cell_length_a     7.87865
_cell_length_b     9.11489
_cell_length_c     7.86025
_cell_angle_alpha  90.00000
_cell_angle_beta   109.46181
_cell_angle_gamma  90.00000
_cell_volume       532.21651
_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 0.25000 0.62501 0.00000 1.00000
  Te2 Te 0.75000 0.37499 0.00000 1.00000
  Te3 Te 0.25000 0.37346 0.50000 1.00000
  Te4 Te 0.25000 0.87562 0.50000 1.00000
  Te5 Te 0.75000 0.62654 0.50000 1.00000
  Te6 Te 0.75000 0.12438 0.50000 1.00000
  Pb1 Pb 0.01734 0.35640 0.76335 1.00000
  Pb2 Pb 0.49070 0.12295 0.76427 1.00000
  Pb3 Pb 0.51734 0.64360 0.76335 1.00000
  Pb4 Pb 0.99070 0.87705 0.76427 1.00000
  Pb5 Pb 0.00930 0.12295 0.23573 1.00000
  Pb6 Pb 0.48266 0.35640 0.23665 1.00000
  Pb7 Pb 0.50930 0.87705 0.23573 1.00000
  Pb8 Pb 0.98266 0.64360 0.23665 1.00000
  S1 S 0.25000 0.12887 0.00000 1.00000
  S2 S 0.75000 0.87113 0.00000 1.00000
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