Navigation

HEAS Data Platform · Materials Science Database

Si(PbS2)2

Alexandria ALEX

Alex-ID: agm003237494 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Si(PbS2)2
Alex-ID
agm003237494
Elements
3
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
743.41
ų
Cell a
6.9009
Å
Cell b
6.7287
Å
Cell c
16.8694
Å
α angle
71.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si(PbS2)2
Si
4.00 · 14.3%
Pb
8.00 · 28.6%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0011
eV/atom
Corrected total energy
-145.4274
eV
Raw total energy
-134.8120
eV

Electronic Structure

Indirect band gap
2.2256
eV
Direct band gap
2.2696
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_334_spg14

Decomposition

Si(PbS2)2

Computed at

2021-12-14 22:47:14.198699

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: agm003237494).

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 agm003237494
data_agm003237494
_cell_length_a     6.90093
_cell_length_b     6.72867
_cell_length_c     16.86943
_cell_angle_alpha  71.63185
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       743.40749
_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
  Si1 Si 0.75926 0.21234 0.10091 1.00000
  Si2 Si 0.24074 0.78766 0.89909 1.00000
  Si3 Si 0.25926 0.78766 0.39909 1.00000
  Si4 Si 0.74074 0.21234 0.60091 1.00000
  Pb1 Pb 0.69893 0.75316 0.02225 1.00000
  Pb2 Pb 0.80107 0.75316 0.52225 1.00000
  Pb3 Pb 0.32933 0.26291 0.70959 1.00000
  Pb4 Pb 0.67067 0.73709 0.29041 1.00000
  Pb5 Pb 0.17067 0.26291 0.20959 1.00000
  Pb6 Pb 0.30107 0.24684 0.97775 1.00000
  Pb7 Pb 0.82933 0.73709 0.79041 1.00000
  Pb8 Pb 0.19893 0.24684 0.47775 1.00000
  S1 S 0.51053 0.97961 0.37860 1.00000
  S2 S 0.28063 0.61809 0.02882 1.00000
  S3 S 0.71419 0.41836 0.67503 1.00000
  S4 S 0.48648 0.99116 0.86149 1.00000
  S5 S 0.78581 0.41836 0.17503 1.00000
  S6 S 0.71937 0.38191 0.97118 1.00000
  S7 S 0.98648 0.00884 0.63851 1.00000
  S8 S 0.48947 0.02039 0.62140 1.00000
  S9 S 0.21937 0.61809 0.52882 1.00000
  S10 S 0.01352 0.99116 0.36149 1.00000
  S11 S 0.01053 0.02039 0.12140 1.00000
  S12 S 0.21419 0.58164 0.82497 1.00000
  S13 S 0.98947 0.97961 0.87860 1.00000
  S14 S 0.78063 0.38191 0.47118 1.00000
  S15 S 0.28581 0.58164 0.32497 1.00000
  S16 S 0.51352 0.00884 0.13851 1.00000
Get direct link