As4(Pb3S5)3

Alexandria ALEX

Alex-ID: agm005242829 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula

As4(Pb3S5)3

Alex-ID

agm005242829

Elements

Sites

Space group

R3m (#160)

Crystal system

trigonal

Volume

804.24

Å³

Cell a

10.8360

Cell b

10.8360

Cell c

10.8360

α angle

113.44

β angle

113.44

γ angle

113.44

Composition

Element Composition (atomic fraction)

Composition Info

Formula

As4(Pb3S5)3

4.00 · 14.3%

9.00 · 32.1%

15.00 · 53.6%

Energy & Stability

Energy above hull

0.0787

eV/atom

Formation energy

-0.6700

eV/atom

Corrected total energy

-132.6459

Raw total energy

-122.6940

Electronic Structure

Indirect band gap

1.2791

Direct band gap

1.3890

DOS at Fermi level

-0.0035

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B9C15_2_spg160

Decomposition

As2S3 PbS

Computed at

2023-05-12 07:31:48.410150

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: agm005242829).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005242829
data_agm005242829
_cell_length_a     10.83597
_cell_length_b     10.83597
_cell_length_c     10.83597
_cell_angle_alpha  113.43730
_cell_angle_beta   113.43730
_cell_angle_gamma  113.43730
_cell_volume       804.24480
_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 0.05626 0.43911 0.43911 1.00000
  As2 As 0.43911 0.05626 0.43911 1.00000
  As3 As 0.43911 0.43911 0.05626 1.00000
  As4 As 0.96164 0.96164 0.96164 1.00000
  Pb1 Pb 0.96663 0.72513 0.20599 1.00000
  Pb2 Pb 0.20599 0.96663 0.72513 1.00000
  Pb3 Pb 0.72513 0.20599 0.96663 1.00000
  Pb4 Pb 0.96663 0.20599 0.72513 1.00000
  Pb5 Pb 0.72513 0.96663 0.20599 1.00000
  Pb6 Pb 0.20599 0.72513 0.96663 1.00000
  Pb7 Pb 0.68396 0.39487 0.39487 1.00000
  Pb8 Pb 0.39487 0.68396 0.39487 1.00000
  Pb9 Pb 0.39487 0.39487 0.68396 1.00000
  S1 S 0.97310 0.59926 0.41063 1.00000
  S2 S 0.41063 0.97310 0.59926 1.00000
  S3 S 0.59926 0.41063 0.97310 1.00000
  S4 S 0.97310 0.41063 0.59926 1.00000
  S5 S 0.59926 0.97310 0.41063 1.00000
  S6 S 0.41063 0.59926 0.97310 1.00000
  S7 S 0.97073 0.77635 0.77635 1.00000
  S8 S 0.77635 0.97073 0.77635 1.00000
  S9 S 0.77635 0.77635 0.97073 1.00000
  S10 S 0.34921 0.62958 0.62958 1.00000
  S11 S 0.62958 0.34921 0.62958 1.00000
  S12 S 0.62958 0.62958 0.34921 1.00000
  S13 S 0.53645 0.05878 0.05878 1.00000
  S14 S 0.05878 0.53645 0.05878 1.00000
  S15 S 0.05878 0.05878 0.53645 1.00000

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