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Sr(AgCl3)2

Alexandria ALEX

Alex-ID: agm005654518 · Space group: C2/c (#15)

Basic Information

Formula
Sr(AgCl3)2
Alex-ID
agm005654518
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
586.86
ų
Cell a
8.0111
Å
Cell b
9.0819
Å
Cell c
9.0819
Å
α angle
71.68
°
β angle
73.36
°
γ angle
73.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AgCl3)2
Sr
2.00 · 11.1%
Ag
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-1.3696
eV/atom
Corrected total energy
-54.4834
eV
Raw total energy
-54.4834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.5776
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1468_spg15

Decomposition

AgCl2 SrCl2

Computed at

2023-07-06 20:49:02.313740

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: agm005654518).

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 agm005654518
data_agm005654518
_cell_length_a     8.01110
_cell_length_b     9.08186
_cell_length_c     9.08186
_cell_angle_alpha  71.68495
_cell_angle_beta   73.36304
_cell_angle_gamma  73.36305
_cell_volume       586.85731
_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
  Sr1 Sr 0.25000 0.15823 0.84177 1.00000
  Sr2 Sr 0.75000 0.84177 0.15823 1.00000
  Ag1 Ag 0.21322 0.67395 0.75652 1.00000
  Ag2 Ag 0.28678 0.24348 0.32605 1.00000
  Ag3 Ag 0.78678 0.32605 0.24348 1.00000
  Ag4 Ag 0.71322 0.75652 0.67395 1.00000
  Cl1 Cl 0.42846 0.83866 0.58032 1.00000
  Cl2 Cl 0.07154 0.41968 0.16134 1.00000
  Cl3 Cl 0.57154 0.16134 0.41968 1.00000
  Cl4 Cl 0.92846 0.58032 0.83866 1.00000
  Cl5 Cl 0.91588 0.72126 0.42657 1.00000
  Cl6 Cl 0.58412 0.57343 0.27874 1.00000
  Cl7 Cl 0.08412 0.27874 0.57343 1.00000
  Cl8 Cl 0.41588 0.42657 0.72126 1.00000
  Cl9 Cl 0.05988 0.89097 0.88728 1.00000
  Cl10 Cl 0.44012 0.11272 0.10903 1.00000
  Cl11 Cl 0.94012 0.10903 0.11272 1.00000
  Cl12 Cl 0.55988 0.88728 0.89097 1.00000
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