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RbAgCl4

Alexandria ALEX

Alex-ID: agm005772258 · Space group: P2_1/c (#14)

Basic Information

Formula
RbAgCl4
Alex-ID
agm005772258
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
382.66
ų
Cell a
5.9557
Å
Cell b
7.3308
Å
Cell c
9.0264
Å
α angle
103.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAgCl4
Rb
2.00 · 16.7%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-1.2486
eV/atom
Corrected total energy
-32.6514
eV
Raw total energy
-32.6514
eV

Electronic Structure

Indirect band gap
1.1526
eV
Direct band gap
1.1735
eV
DOS at Fermi level
-0.0396
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_237_spg14

Decomposition

RbAgCl3 AgCl3 RbCl5

Computed at

2023-07-27 23:45:32.366210

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: agm005772258).

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 agm005772258
data_agm005772258
_cell_length_a     5.95567
_cell_length_b     7.33078
_cell_length_c     9.02642
_cell_angle_alpha  103.83572
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       382.65612
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00722 0.25115 0.88271 1.00000
  Cl2 Cl 0.50722 0.24885 0.61729 1.00000
  Cl3 Cl 0.99278 0.74885 0.11729 1.00000
  Cl4 Cl 0.49278 0.75115 0.38271 1.00000
  Cl5 Cl 0.71315 0.86080 0.83387 1.00000
  Cl6 Cl 0.21315 0.63920 0.66613 1.00000
  Cl7 Cl 0.28685 0.13920 0.16613 1.00000
  Cl8 Cl 0.78685 0.36080 0.33387 1.00000
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