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Si3H5C

Alexandria ALEX

Alex-ID: agm072835508 · Space group: P1 (#1)

Basic Information

Formula
Si3H5C
Alex-ID
agm072835508
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
147.84
ų
Cell a
3.9604
Å
Cell b
5.4162
Å
Cell c
7.9232
Å
α angle
72.12
°
β angle
75.92
°
γ angle
67.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3H5C
Si
3.00 · 33.3%
H
5.00 · 55.6%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-41.6682
eV
Raw total energy
-41.6682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5282
eV
DOS at Fermi level
1.2440
Total magnetisation
0.5814
μB

Additional Information

Prototype ID

AB3C5_1441_spg1

Decomposition

SiH4 H4C Si

Computed at

2024-09-24 11:10:17.076868

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: agm072835508).

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 agm072835508
data_agm072835508
_cell_length_a     3.96043
_cell_length_b     5.41621
_cell_length_c     7.92321
_cell_angle_alpha  72.11735
_cell_angle_beta   75.92192
_cell_angle_gamma  67.43599
_cell_volume       147.83561
_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 0.36853 0.54667 0.33075 1.00000
  Si2 Si 0.02514 0.83914 0.53348 1.00000
  Si3 Si 0.43424 0.08647 0.45300 1.00000
  H1 H 0.88339 0.73957 0.86883 1.00000
  H2 H 0.76324 0.53245 0.30751 1.00000
  H3 H 0.32281 0.50916 0.79924 1.00000
  H4 H 0.25157 0.67429 0.14904 1.00000
  H5 H 0.91373 0.45715 0.78750 1.00000
  C1 C 0.03735 0.61509 0.77065 1.00000
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