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SiPbSe3

Alexandria ALEX

Alex-ID: agm003720437 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
SiPbSe3
Alex-ID
agm003720437
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
542.17
ų
Cell a
6.9550
Å
Cell b
7.6029
Å
Cell c
10.2783
Å
α angle
90.00
°
β angle
94.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiPbSe3
Si
4.00 · 20.0%
Pb
4.00 · 20.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
-0.3369
eV/atom
Corrected total energy
-85.1510
eV
Raw total energy
-85.1510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
8.5506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5036_spg14

Decomposition

Si(PbSe2)2 SiSe2

Computed at

2022-04-17 22:55:15.562210

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: agm003720437).

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 agm003720437
data_agm003720437
_cell_length_a     6.95503
_cell_length_b     7.60288
_cell_length_c     10.27831
_cell_angle_alpha  89.99565
_cell_angle_beta   94.01582
_cell_angle_gamma  90.00371
_cell_volume       542.16525
_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 0.42350 0.62074 0.06383 1.00000
  Si2 Si 0.07649 0.12074 0.43615 1.00000
  Si3 Si 0.57650 0.37926 0.93617 1.00000
  Si4 Si 0.92351 0.87926 0.56385 1.00000
  Pb1 Pb 0.94818 0.62492 0.25674 1.00000
  Pb2 Pb 0.55184 0.12493 0.24322 1.00000
  Pb3 Pb 0.05182 0.37508 0.74326 1.00000
  Pb4 Pb 0.44816 0.87507 0.75678 1.00000
  Se1 Se 0.15963 0.67532 0.55585 1.00000
  Se2 Se 0.34039 0.17534 0.94415 1.00000
  Se3 Se 0.84037 0.32468 0.44415 1.00000
  Se4 Se 0.65961 0.82466 0.05585 1.00000
  Se5 Se 0.87701 0.99369 0.76177 1.00000
  Se6 Se 0.62297 0.49368 0.73825 1.00000
  Se7 Se 0.12299 0.00631 0.23823 1.00000
  Se8 Se 0.37703 0.50632 0.26175 1.00000
  Se9 Se 0.66164 0.80175 0.43430 1.00000
  Se10 Se 0.83834 0.30176 0.06567 1.00000
  Se11 Se 0.33836 0.19825 0.56570 1.00000
  Se12 Se 0.16166 0.69824 0.93433 1.00000
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