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AsPbS2

Alexandria ALEX

Alex-ID: agm005802809 · Space group: P1 (#1)

Basic Information

Formula
AsPbS2
Alex-ID
agm005802809
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.93
ų
Cell a
7.5281
Å
Cell b
4.2426
Å
Cell c
7.8165
Å
α angle
103.17
°
β angle
89.16
°
γ angle
91.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsPbS2
As
2.00 · 25.0%
Pb
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.5804
eV/atom
Corrected total energy
-37.8685
eV
Raw total energy
-35.2146
eV

Electronic Structure

Indirect band gap
1.1324
eV
Direct band gap
1.3819
eV
DOS at Fermi level
-0.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9536_spg1

Decomposition

PbS AsS

Computed at

2023-07-13 15:54:59.107504

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: agm005802809).

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 agm005802809
data_agm005802809
_cell_length_a     7.52808
_cell_length_b     4.24257
_cell_length_c     7.81646
_cell_angle_alpha  103.17186
_cell_angle_beta   89.16071
_cell_angle_gamma  91.95075
_cell_volume       242.93020
_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
  As1 As 0.07665 0.04112 0.16805 1.00000
  As2 As 0.34797 0.73601 0.24471 1.00000
  Pb1 Pb 0.04464 0.11675 0.70078 1.00000
  Pb2 Pb 0.56058 0.64204 0.71586 1.00000
  S1 S 0.93587 0.72121 0.93572 1.00000
  S2 S 0.26377 0.53562 0.48289 1.00000
  S3 S 0.31074 0.26478 0.02806 1.00000
  S4 S 0.71683 0.07235 0.54674 1.00000
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