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Si2H8Pb

Alexandria ALEX

Alex-ID: agm006567290 · Space group: P1 (#1)

Basic Information

Formula
Si2H8Pb
Alex-ID
agm006567290
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
147.06
ų
Cell a
4.0308
Å
Cell b
4.5276
Å
Cell c
8.5167
Å
α angle
71.75
°
β angle
94.93
°
γ angle
91.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2H8Pb
Si
2.00 · 18.2%
H
8.00 · 72.7%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1783
eV/atom
Formation energy
0.0913
eV/atom
Corrected total energy
-39.4675
eV
Raw total energy
-39.4675
eV

Electronic Structure

Indirect band gap
0.8095
eV
Direct band gap
2.0827
eV
DOS at Fermi level
-0.0176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_919_spg12

Decomposition

SiH4 Pb

Computed at

2025-05-28 05:51:37

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: agm006567290).

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 agm006567290
data_agm006567290
_cell_length_a     4.03077
_cell_length_b     4.52760
_cell_length_c     8.51665
_cell_angle_alpha  71.74870
_cell_angle_beta   94.93277
_cell_angle_gamma  91.24130
_cell_volume       147.05842
_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 0.19677 0.82948 0.61357 1.00000
  Si2 Si 0.93072 0.21241 0.38779 1.00000
  H1 H 0.95926 0.64270 0.72956 1.00000
  H2 H 0.73019 0.42537 0.44533 1.00000
  H3 H 0.52326 0.69636 0.11361 1.00000
  H4 H 0.69880 0.04249 0.29863 1.00000
  H5 H 0.95603 0.04589 0.90106 1.00000
  H6 H 0.38477 0.61390 0.55077 1.00000
  H7 H 0.17030 0.39411 0.27014 1.00000
  H8 H 0.44888 0.97456 0.70680 1.00000
  Pb1 Pb 0.50101 0.12274 0.98274 1.00000
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