Si(AgCl2)2

Alexandria ALEX

Alex-ID: agm012111107 · Space group: P4_122 (#91)

Alexandria Database API

Basic Information

Formula

Si(AgCl2)2

Alex-ID

agm012111107

Elements

Sites

Space group

P4_122 (#91)

Crystal system

tetragonal

Volume

1,066.53

Å³

Cell a

12.4203

Cell b

12.4203

Cell c

6.9136

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Si(AgCl2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.2400

eV/atom

Formation energy

-0.9905

eV/atom

Corrected total energy

-92.2971

Raw total energy

-92.2971

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.1069

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_5636_spg91

Decomposition

Ag SiCl4

Computed at

2024-06-27 15:31:38.782080

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: agm012111107).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm012111107
data_agm012111107
_cell_length_a     12.42032
_cell_length_b     12.42032
_cell_length_c     6.91363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1066.52772
_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 0.50000 0.19154 0.25000 1.00000
  Si2 Si 0.80846 0.50000 0.50000 1.00000
  Si3 Si 0.19154 0.50000 0.00000 1.00000
  Si4 Si 0.50000 0.80846 0.75000 1.00000
  Ag1 Ag 0.08695 0.08695 0.62500 1.00000
  Ag2 Ag 0.91305 0.08695 0.87500 1.00000
  Ag3 Ag 0.08695 0.91305 0.37500 1.00000
  Ag4 Ag 0.91305 0.91305 0.12500 1.00000
  Ag5 Ag 0.12300 0.00000 0.00000 1.00000
  Ag6 Ag 0.00000 0.87700 0.75000 1.00000
  Ag7 Ag 0.00000 0.12300 0.25000 1.00000
  Ag8 Ag 0.87700 0.00000 0.50000 1.00000
  Cl1 Cl 0.71367 0.49696 0.26016 1.00000
  Cl2 Cl 0.28633 0.49696 0.23984 1.00000
  Cl3 Cl 0.50304 0.71367 0.51016 1.00000
  Cl4 Cl 0.28633 0.50304 0.76016 1.00000
  Cl5 Cl 0.63421 0.90279 0.75643 1.00000
  Cl6 Cl 0.09721 0.63421 0.00643 1.00000
  Cl7 Cl 0.90279 0.36579 0.50643 1.00000
  Cl8 Cl 0.63421 0.09721 0.24357 1.00000
  Cl9 Cl 0.36579 0.90279 0.74357 1.00000
  Cl10 Cl 0.36579 0.09721 0.25643 1.00000
  Cl11 Cl 0.90279 0.63421 0.49357 1.00000
  Cl12 Cl 0.09721 0.36579 0.99357 1.00000
  Cl13 Cl 0.49696 0.71367 0.98984 1.00000
  Cl14 Cl 0.71367 0.50304 0.73984 1.00000
  Cl15 Cl 0.49696 0.28633 0.01016 1.00000
  Cl16 Cl 0.50304 0.28633 0.48984 1.00000

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