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SiH3Cl

Alexandria ALEX

Alex-ID: agm071077944 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
SiH3Cl
Alex-ID
agm071077944
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
264.16
ų
Cell a
6.4164
Å
Cell b
6.4164
Å
Cell c
6.4164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH3Cl
Si
4.00 · 20.0%
H
12.00 · 60.0%
Cl
4.00 · 20.0%

Energy & Stability

Energy above hull
1.4086
eV/atom
Formation energy
0.8937
eV/atom
Corrected total energy
-47.7108
eV
Raw total energy
-47.7108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_315_spg198

Decomposition

SiH3Cl

Computed at

2024-10-21 19:29:40.566028

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: agm071077944).

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 agm071077944
data_agm071077944
_cell_length_a     6.41637
_cell_length_b     6.41637
_cell_length_c     6.41637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.16087
_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 0.12500 0.12500 0.12500 1.00000
  Si2 Si 0.37500 0.87500 0.62500 1.00000
  Si3 Si 0.87500 0.62500 0.37500 1.00000
  Si4 Si 0.62500 0.37500 0.87500 1.00000
  H1 H 0.12500 0.64899 0.60101 1.00000
  H2 H 0.37500 0.35101 0.10101 1.00000
  H3 H 0.87500 0.14899 0.89899 1.00000
  H4 H 0.62500 0.85101 0.39899 1.00000
  H5 H 0.60101 0.12500 0.64899 1.00000
  H6 H 0.10101 0.37500 0.35101 1.00000
  H7 H 0.89899 0.87500 0.14899 1.00000
  H8 H 0.39899 0.62500 0.85101 1.00000
  H9 H 0.64899 0.60101 0.12500 1.00000
  H10 H 0.35101 0.10101 0.37500 1.00000
  H11 H 0.14899 0.89899 0.87500 1.00000
  H12 H 0.85101 0.39899 0.62500 1.00000
  Cl1 Cl 0.62500 0.62500 0.62500 1.00000
  Cl2 Cl 0.87500 0.37500 0.12500 1.00000
  Cl3 Cl 0.37500 0.12500 0.87500 1.00000
  Cl4 Cl 0.12500 0.87500 0.37500 1.00000
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