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Rb2AgCl3

Alexandria ALEX

Alex-ID: agm071246988 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Rb2AgCl3
Alex-ID
agm071246988
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
716.05
ų
Cell a
8.9464
Å
Cell b
8.9464
Å
Cell c
8.9464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AgCl3
Rb
8.00 · 33.3%
Ag
4.00 · 16.7%
Cl
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
-1.5559
eV/atom
Corrected total energy
-71.5322
eV
Raw total energy
-71.5322
eV

Electronic Structure

Indirect band gap
1.7991
eV
Direct band gap
2.1921
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

Rb2AgCl3

Computed at

2024-08-05 23:00:48.531627

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: agm071246988).

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 agm071246988
data_agm071246988
_cell_length_a     8.94638
_cell_length_b     8.94638
_cell_length_c     8.94638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       716.04839
_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 0.97973 0.97973 0.97973 1.00000
  Rb2 Rb 0.52027 0.02027 0.47973 1.00000
  Rb3 Rb 0.02027 0.47973 0.52027 1.00000
  Rb4 Rb 0.47973 0.52027 0.02027 1.00000
  Rb5 Rb 0.22973 0.72973 0.77027 1.00000
  Rb6 Rb 0.27027 0.27027 0.27027 1.00000
  Rb7 Rb 0.72973 0.77027 0.22973 1.00000
  Rb8 Rb 0.77027 0.22973 0.72973 1.00000
  Ag1 Ag 0.62500 0.62500 0.62500 1.00000
  Ag2 Ag 0.87500 0.37500 0.12500 1.00000
  Ag3 Ag 0.37500 0.12500 0.87500 1.00000
  Ag4 Ag 0.12500 0.87500 0.37500 1.00000
  Cl1 Cl 0.62500 0.19292 0.05708 1.00000
  Cl2 Cl 0.87500 0.80708 0.55708 1.00000
  Cl3 Cl 0.37500 0.69292 0.44292 1.00000
  Cl4 Cl 0.12500 0.30708 0.94292 1.00000
  Cl5 Cl 0.05708 0.62500 0.19292 1.00000
  Cl6 Cl 0.55708 0.87500 0.80708 1.00000
  Cl7 Cl 0.44292 0.37500 0.69292 1.00000
  Cl8 Cl 0.94292 0.12500 0.30708 1.00000
  Cl9 Cl 0.19292 0.05708 0.62500 1.00000
  Cl10 Cl 0.80708 0.55708 0.87500 1.00000
  Cl11 Cl 0.69292 0.44292 0.37500 1.00000
  Cl12 Cl 0.30708 0.94292 0.12500 1.00000
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