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Ag2SbCl5

Alexandria ALEX

Alex-ID: agm005867535 · Space group: P1 (#1)

Basic Information

Formula
Ag2SbCl5
Alex-ID
agm005867535
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
288.21
ų
Cell a
7.4171
Å
Cell b
7.4239
Å
Cell c
7.4237
Å
α angle
63.78
°
β angle
70.06
°
γ angle
52.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2SbCl5
Ag
2.00 · 25.0%
Sb
1.00 · 12.5%
Cl
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.9986
eV/atom
Corrected total energy
-24.0831
eV
Raw total energy
-24.0831
eV

Electronic Structure

Indirect band gap
2.9484
eV
Direct band gap
2.9854
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_973_spg1

Decomposition

SbCl3 AgCl

Computed at

2023-08-22 13:30:18

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: agm005867535).

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 agm005867535
data_agm005867535
_cell_length_a     7.41710
_cell_length_b     7.42395
_cell_length_c     7.42374
_cell_angle_alpha  63.78288
_cell_angle_beta   70.06393
_cell_angle_gamma  52.16161
_cell_volume       288.20627
_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
  Ag1 Ag 0.70613 0.09535 0.58830 1.00000
  Ag2 Ag 0.72052 0.63896 0.06353 1.00000
  Sb1 Sb 0.03975 0.93290 0.05078 1.00000
  Cl1 Cl 0.92987 0.21869 0.28897 1.00000
  Cl2 Cl 0.73990 0.87173 0.28105 1.00000
  Cl3 Cl 0.78400 0.30834 0.82570 1.00000
  Cl4 Cl 0.09428 0.70824 0.84551 1.00000
  Cl5 Cl 0.43154 0.00278 0.83318 1.00000
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