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SiPH6CCl3

Alexandria ALEX

Alex-ID: agm007377625 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SiPH6CCl3
Alex-ID
agm007377625
Elements
5
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
528.27
ų
Cell a
7.4613
Å
Cell b
7.2799
Å
Cell c
9.7576
Å
α angle
89.77
°
β angle
90.36
°
γ angle
85.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiPH6CCl3
Si
2.00 · 8.3%
P
2.00 · 8.3%
H
12.00 · 50.0%
C
2.00 · 8.3%
Cl
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.6824
eV/atom
Corrected total energy
-102.8902
eV
Raw total energy
-102.8902
eV

Electronic Structure

Indirect band gap
4.1889
eV
Direct band gap
4.2072
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1366
μB

Additional Information

Prototype ID

ABCD3E6_64_spg1

Decomposition

SiP2 PH3 SiP H4C SiCl4

Computed at

2024-05-03 01:32:13.619248

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: agm007377625).

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 agm007377625
data_agm007377625
_cell_length_a     7.46131
_cell_length_b     7.27993
_cell_length_c     9.75764
_cell_angle_alpha  89.76773
_cell_angle_beta   90.35553
_cell_angle_gamma  85.36913
_cell_volume       528.26785
_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 0.04665 0.18002 0.15096 1.00000
  Si2 Si 0.95145 0.81938 0.65245 1.00000
  P1 P 0.53504 0.78977 0.21457 1.00000
  P2 P 0.45507 0.20693 0.71507 1.00000
  H1 H 0.54229 0.89595 0.97654 1.00000
  H2 H 0.68991 0.69169 0.99664 1.00000
  H3 H 0.45210 0.67855 0.98905 1.00000
  H4 H 0.70253 0.86556 0.24140 1.00000
  H5 H 0.08812 0.97926 0.16559 1.00000
  H6 H 0.60372 0.60894 0.25563 1.00000
  H7 H 0.56682 0.29807 0.49197 1.00000
  H8 H 0.44801 0.09747 0.47867 1.00000
  H9 H 0.32668 0.31879 0.48897 1.00000
  H10 H 0.90362 0.01947 0.66286 1.00000
  H11 H 0.40726 0.39465 0.75054 1.00000
  H12 H 0.27562 0.15680 0.73444 1.00000
  C1 C 0.55983 0.76006 0.02640 1.00000
  C2 C 0.44584 0.23454 0.52560 1.00000
  Cl1 Cl 0.94668 0.28659 0.33128 1.00000
  Cl2 Cl 0.05951 0.72137 0.83427 1.00000
  Cl3 Cl 0.72588 0.68788 0.60914 1.00000
  Cl4 Cl 0.27601 0.30202 0.10342 1.00000
  Cl5 Cl 0.85976 0.23373 0.99908 1.00000
  Cl6 Cl 0.13555 0.76835 0.50035 1.00000
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