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SiAg(PbS2)2

Alexandria ALEX

Alex-ID: agm004868892 · Space group: Imma (#74)

Basic Information

Formula
SiAg(PbS2)2
Alex-ID
agm004868892
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
348.55
ų
Cell a
7.8931
Å
Cell b
7.8931
Å
Cell c
8.1380
Å
α angle
121.03
°
β angle
121.03
°
γ angle
89.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiAg(PbS2)2
Si
2.00 · 12.5%
Ag
2.00 · 12.5%
Pb
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3383
eV/atom
Formation energy
-0.5376
eV/atom
Corrected total energy
-73.0026
eV
Raw total energy
-67.6950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Si(PbS2)2 Ag

Computed at

2023-01-29 10:51:22.813285

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: agm004868892).

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 agm004868892
data_agm004868892
_cell_length_a     7.89305
_cell_length_b     7.89305
_cell_length_c     8.13803
_cell_angle_alpha  121.03138
_cell_angle_beta   121.03142
_cell_angle_gamma  89.54883
_cell_volume       348.55275
_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 0.50000 0.50000 0.50000 1.00000
  Si2 Si 0.99999 0.00000 1.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00001 1.00000
  Ag2 Ag 1.00000 0.50000 0.49999 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 1.00000 1.00000
  S1 S 0.21256 0.75729 0.98493 1.00000
  S2 S 0.74271 0.28744 0.51507 1.00000
  S3 S 0.25729 0.71255 0.48493 1.00000
  S4 S 0.78745 0.24271 0.01507 1.00000
  S5 S 0.75765 0.74234 0.96144 1.00000
  S6 S 0.75766 0.74235 0.53856 1.00000
  S7 S 0.24234 0.25766 0.46144 1.00000
  S8 S 0.24234 0.25766 0.03856 1.00000
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