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Si2AgCl8

Alexandria ALEX

Alex-ID: agm003523311 · Space group: C2/m (#12)

Basic Information

Formula
Si2AgCl8
Alex-ID
agm003523311
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.76
ų
Cell a
9.0319
Å
Cell b
7.9037
Å
Cell c
7.9037
Å
α angle
55.79
°
β angle
68.80
°
γ angle
68.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2AgCl8
Si
2.00 · 18.2%
Ag
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2230
eV/atom
Formation energy
-1.3431
eV/atom
Corrected total energy
-38.5020
eV
Raw total energy
-38.5020
eV

Electronic Structure

Indirect band gap
0.2806
eV
Direct band gap
0.5963
eV
DOS at Fermi level
1.2509
Total magnetisation
1.0128
μB

Additional Information

Prototype ID

AB2C8_364_spg12

Decomposition

Ag SiCl4

Computed at

2022-03-17 17:26:26.949484

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: agm003523311).

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 agm003523311
data_agm003523311
_cell_length_a     9.03189
_cell_length_b     7.90366
_cell_length_c     7.90366
_cell_angle_alpha  55.79277
_cell_angle_beta   68.80162
_cell_angle_gamma  68.80162
_cell_volume       425.75961
_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 0.68962 0.79535 0.79535 1.00000
  Si2 Si 0.31038 0.20465 0.20465 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.24827 0.36991 0.92067 1.00000
  Cl2 Cl 0.75173 0.07933 0.63009 1.00000
  Cl3 Cl 0.44573 0.83618 0.83618 1.00000
  Cl4 Cl 0.55427 0.16382 0.16382 1.00000
  Cl5 Cl 0.24827 0.92067 0.36991 1.00000
  Cl6 Cl 0.75173 0.63009 0.07933 1.00000
  Cl7 Cl 0.80977 0.63612 0.63612 1.00000
  Cl8 Cl 0.19023 0.36388 0.36388 1.00000
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