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SiH6C

Alexandria ALEX

Alex-ID: agm075995148 · Space group: P1 (#1)

Basic Information

Formula
SiH6C
Alex-ID
agm075995148
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.92
ų
Cell a
5.0815
Å
Cell b
4.9179
Å
Cell c
4.9698
Å
α angle
99.80
°
β angle
71.80
°
γ angle
71.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH6C
Si
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2918
eV/atom
Formation energy
0.0271
eV/atom
Corrected total energy
-33.8682
eV
Raw total energy
-33.8682
eV

Electronic Structure

Indirect band gap
1.5550
eV
Direct band gap
1.7182
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_14_spg12

Decomposition

SiH4 H4C Si

Computed at

2025-06-26 19:24:50

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: agm075995148).

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 agm075995148
data_agm075995148
_cell_length_a     5.08145
_cell_length_b     4.91788
_cell_length_c     4.96977
_cell_angle_alpha  99.79543
_cell_angle_beta   71.79545
_cell_angle_gamma  71.67118
_cell_volume       106.91801
_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 0.99639 0.95245 0.05232 1.00000
  H1 H 0.33409 0.27722 0.67685 1.00000
  H2 H 0.84138 0.73835 0.12752 1.00000
  H3 H 0.66469 0.31316 0.71788 1.00000
  H4 H 0.16536 0.89065 0.25626 1.00000
  H5 H 0.39041 0.62836 0.68019 1.00000
  H6 H 0.60816 0.32145 0.37092 1.00000
  C1 C 0.49952 0.37836 0.61806 1.00000
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