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SiH4NCl3

Alexandria ALEX

Alex-ID: agm002279693 · Space group: R3 (#146)

Basic Information

Formula
SiH4NCl3
Alex-ID
agm002279693
Elements
4
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
175.84
ų
Cell a
5.7768
Å
Cell b
5.7766
Å
Cell c
5.7765
Å
α angle
105.08
°
β angle
74.92
°
γ angle
105.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH4NCl3
H
4.00 · 44.4%
Si
1.00 · 11.1%
N
1.00 · 11.1%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.9545
eV/atom
Corrected total energy
-38.6868
eV
Raw total energy
-38.6868
eV

Electronic Structure

Indirect band gap
3.0979
eV
Direct band gap
3.1252
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_42_spg146

Decomposition

SiCl4 H4NCl Si

Computed at

2018-10-02 19:10:31

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: agm002279693).

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 agm002279693
data_agm002279693
_cell_length_a     5.77679
_cell_length_b     5.77665
_cell_length_c     5.77649
_cell_angle_alpha  105.08030
_cell_angle_beta   74.92293
_cell_angle_gamma  105.08425
_cell_volume       175.84383
_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
  H1 H 0.87811 0.84492 0.99307 1.00000
  H2 H 0.99398 0.12294 0.15517 1.00000
  H3 H 0.15609 0.00705 0.87720 1.00000
  H4 H 0.12121 0.87984 0.12036 1.00000
  Si1 Si 0.51135 0.48961 0.51047 1.00000
  N1 N 0.03765 0.96339 0.03674 1.00000
  Cl1 Cl 0.51484 0.61398 0.91191 1.00000
  Cl2 Cl 0.38697 0.08814 0.51395 1.00000
  Cl3 Cl 0.91279 0.48614 0.38612 1.00000
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