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Ag(PbS2)4

Alexandria ALEX

Alex-ID: agm097976237 · Space group: P1 (#1)

Basic Information

Formula
Ag(PbS2)4
Alex-ID
agm097976237
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
366.37
ų
Cell a
4.9293
Å
Cell b
8.3552
Å
Cell c
10.9955
Å
α angle
124.05
°
β angle
79.97
°
γ angle
89.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(PbS2)4
Ag
1.00 · 7.7%
Pb
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.6046
eV/atom
Corrected total energy
-58.5641
eV
Raw total energy
-53.2565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1215_spg1

Decomposition

AgS9 PbS AgS2

Computed at

2025-06-19 11:15:08

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: agm097976237).

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 agm097976237
data_agm097976237
_cell_length_a     4.92927
_cell_length_b     8.35518
_cell_length_c     10.99547
_cell_angle_alpha  124.04536
_cell_angle_beta   79.97300
_cell_angle_gamma  89.51769
_cell_volume       366.37081
_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
  Ag1 Ag 0.47061 0.99705 0.84642 1.00000
  Pb1 Pb 0.83772 0.98261 0.09452 1.00000
  Pb2 Pb 0.10350 0.97850 0.43982 1.00000
  Pb3 Pb 0.81802 0.48656 0.09135 1.00000
  Pb4 Pb 0.07393 0.50739 0.51323 1.00000
  S1 S 0.58481 0.23281 0.49919 1.00000
  S2 S 0.76772 0.20306 0.76362 1.00000
  S3 S 0.74596 0.68924 0.42081 1.00000
  S4 S 0.83063 0.74509 0.80063 1.00000
  S5 S 0.18448 0.24571 0.10082 1.00000
  S6 S 0.51921 0.36020 0.72893 1.00000
  S7 S 0.19274 0.75220 0.12646 1.00000
  S8 S 0.37067 0.81959 0.57420 1.00000
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