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Pb(AuS2)4

Alexandria ALEX

Alex-ID: agm097866400 · Space group: P1 (#1)

Basic Information

Formula
Pb(AuS2)4
Alex-ID
agm097866400
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
345.88
ų
Cell a
6.3272
Å
Cell b
7.6307
Å
Cell c
7.5537
Å
α angle
105.35
°
β angle
83.79
°
γ angle
99.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb(AuS2)4
Pb
1.00 · 7.7%
Au
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.3952
eV/atom
Corrected total energy
-54.9749
eV
Raw total energy
-49.6672
eV

Electronic Structure

Indirect band gap
0.1120
eV
Direct band gap
0.4002
eV
DOS at Fermi level
2.0308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1368_spg1

Decomposition

PbS13 AuS PbS

Computed at

2025-06-19 11:08:43

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: agm097866400).

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 agm097866400
data_agm097866400
_cell_length_a     6.32724
_cell_length_b     7.63070
_cell_length_c     7.55368
_cell_angle_alpha  105.35019
_cell_angle_beta   83.78728
_cell_angle_gamma  99.70180
_cell_volume       345.88388
_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
  Pb1 Pb 0.49960 0.06465 0.14334 1.00000
  Au1 Au 0.14893 0.95637 0.85394 1.00000
  Au2 Au 0.96554 0.48922 0.00049 1.00000
  Au3 Au 0.91590 0.51451 0.50136 1.00000
  Au4 Au 0.99814 0.00294 0.50334 1.00000
  S1 S 0.72486 0.71984 0.08793 1.00000
  S2 S 0.87745 0.30309 0.21552 1.00000
  S3 S 0.47858 0.29304 0.68504 1.00000
  S4 S 0.70170 0.78878 0.54599 1.00000
  S5 S 0.27501 0.23784 0.46825 1.00000
  S6 S 0.52693 0.71416 0.31530 1.00000
  S7 S 0.11855 0.63948 0.76601 1.00000
  S8 S 0.26881 0.27608 0.91348 1.00000
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