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TePbS2Br

Alexandria ALEX

Alex-ID: agm005010334 · Space group: P2_1/m (#11)

Basic Information

Formula
TePbS2Br
Alex-ID
agm005010334
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
317.35
ų
Cell a
6.0825
Å
Cell b
5.9796
Å
Cell c
9.1890
Å
α angle
108.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePbS2Br
Te
2.00 · 20.0%
Pb
2.00 · 20.0%
S
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.5563
eV/atom
Corrected total energy
-39.1188
eV
Raw total energy
-36.4650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4875
eV
DOS at Fermi level
2.5109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2031_spg11

Decomposition

PbS13 PbBr2 Te PbS

Computed at

2022-08-04 19:59:39.869320

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: agm005010334).

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 agm005010334
data_agm005010334
_cell_length_a     6.08248
_cell_length_b     5.97964
_cell_length_c     9.18899
_cell_angle_alpha  108.28060
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.34624
_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 0.67395 0.43001 1.00000
  Te2 Te 0.75000 0.32605 0.56999 1.00000
  Pb1 Pb 0.25000 0.62266 0.87853 1.00000
  Pb2 Pb 0.75000 0.37734 0.12147 1.00000
  S1 S 0.75000 0.62005 0.44465 1.00000
  S2 S 0.25000 0.37995 0.55535 1.00000
  S3 S 0.75000 0.57860 0.83078 1.00000
  S4 S 0.25000 0.42140 0.16922 1.00000
  Br1 Br 0.25000 0.07601 0.80283 1.00000
  Br2 Br 0.75000 0.92399 0.19717 1.00000
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