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Rb(AgCl3)2

Alexandria ALEX

Alex-ID: agm097498071 · Space group: P1 (#1)

Basic Information

Formula
Rb(AgCl3)2
Alex-ID
agm097498071
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.43
ų
Cell a
6.7866
Å
Cell b
4.8073
Å
Cell c
8.4859
Å
α angle
89.90
°
β angle
75.49
°
γ angle
100.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(AgCl3)2
Rb
1.00 · 11.1%
Ag
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-1.0457
eV/atom
Corrected total energy
-23.6045
eV
Raw total energy
-23.6045
eV

Electronic Structure

Indirect band gap
0.2078
eV
Direct band gap
0.3836
eV
DOS at Fermi level
1.9290
Total magnetisation
1.0090
μB

Additional Information

Prototype ID

AB2C6_1928_spg1

Decomposition

RbAgCl3 AgCl3

Computed at

2025-04-06 20:35:06

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: agm097498071).

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 agm097498071
data_agm097498071
_cell_length_a     6.78655
_cell_length_b     4.80727
_cell_length_c     8.48588
_cell_angle_alpha  89.89878
_cell_angle_beta   75.48983
_cell_angle_gamma  100.25483
_cell_volume       263.42558
_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
  Rb1 Rb 0.67327 0.73705 0.13570 1.00000
  Ag1 Ag 0.14145 0.96257 0.64688 1.00000
  Ag2 Ag 0.67087 0.24573 0.63364 1.00000
  Cl1 Cl 0.24536 0.15919 0.05534 1.00000
  Cl2 Cl 0.88895 0.69831 0.49499 1.00000
  Cl3 Cl 0.09846 0.39875 0.23851 1.00000
  Cl4 Cl 0.88450 0.26380 0.83218 1.00000
  Cl5 Cl 0.48317 0.19343 0.41770 1.00000
  Cl6 Cl 0.41395 0.84119 0.79506 1.00000
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