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SiSn2H3

Alexandria ALEX

Alex-ID: agm007376485 · Space group: C2/m (#12)

Basic Information

Formula
SiSn2H3
Alex-ID
agm007376485
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.34
ų
Cell a
8.0013
Å
Cell b
8.0013
Å
Cell c
4.2120
Å
α angle
73.84
°
β angle
73.84
°
γ angle
82.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSn2H3
Si
2.00 · 16.7%
Sn
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3728
eV/atom
Formation energy
0.3131
eV/atom
Corrected total energy
-42.5390
eV
Raw total energy
-42.5390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1696
eV
DOS at Fermi level
2.6735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5824_spg12

Decomposition

Si Sn SiH4

Computed at

2024-02-08 04:53:00

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: agm007376485).

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 agm007376485
data_agm007376485
_cell_length_a     8.00130
_cell_length_b     8.00130
_cell_length_c     4.21202
_cell_angle_alpha  73.83839
_cell_angle_beta   73.83839
_cell_angle_gamma  82.46914
_cell_volume       248.34468
_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 0.11586 0.88414 0.50000 1.00000
  Si2 Si 0.88414 0.11586 0.50000 1.00000
  Sn1 Sn 0.22382 0.22382 0.25874 1.00000
  Sn2 Sn 0.77618 0.77618 0.74126 1.00000
  Sn3 Sn 0.74635 0.25365 0.00000 1.00000
  Sn4 Sn 0.25365 0.74635 0.00000 1.00000
  H1 H 0.51115 0.22928 0.13701 1.00000
  H2 H 0.23341 0.23341 0.78407 1.00000
  H3 H 0.22928 0.51115 0.13701 1.00000
  H4 H 0.77072 0.48885 0.86299 1.00000
  H5 H 0.76659 0.76659 0.21593 1.00000
  H6 H 0.48885 0.77072 0.86299 1.00000
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