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RbAgCl2

Alexandria ALEX

Alex-ID: agm003612866 · Space group: Pna2_1 (#33)

Basic Information

Formula
RbAgCl2
Alex-ID
agm003612866
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
504.70
ų
Cell a
6.6461
Å
Cell b
6.6407
Å
Cell c
11.4356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAgCl2
Rb
4.00 · 25.0%
Ag
4.00 · 25.0%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-1.4836
eV/atom
Corrected total energy
-49.0433
eV
Raw total energy
-49.0433
eV

Electronic Structure

Indirect band gap
2.4783
eV
Direct band gap
2.5014
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_153_spg13

Decomposition

Rb2AgCl3 AgCl

Computed at

2022-04-14 07:25:17.248956

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: agm003612866).

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 agm003612866
data_agm003612866
_cell_length_a     6.64608
_cell_length_b     6.64066
_cell_length_c     11.43561
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.70382
_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 0.94811 0.50305 0.37499 1.00000
  Rb2 Rb 0.44811 0.49695 0.62501 1.00000
  Rb3 Rb 0.44811 0.99695 0.87499 1.00000
  Rb4 Rb 0.94811 0.00305 0.12501 1.00000
  Ag1 Ag 0.98883 0.54644 0.87509 1.00000
  Ag2 Ag 0.48883 0.95356 0.37509 1.00000
  Ag3 Ag 0.98883 0.04644 0.62491 1.00000
  Ag4 Ag 0.48883 0.45356 0.12491 1.00000
  Cl1 Cl 0.44266 0.04903 0.15958 1.00000
  Cl2 Cl 0.44266 0.54903 0.34042 1.00000
  Cl3 Cl 0.94266 0.95097 0.84042 1.00000
  Cl4 Cl 0.94266 0.45097 0.65958 1.00000
  Cl5 Cl 0.89346 0.49998 0.09053 1.00000
  Cl6 Cl 0.39346 0.50002 0.90947 1.00000
  Cl7 Cl 0.39346 0.00002 0.59053 1.00000
  Cl8 Cl 0.89346 0.99998 0.40947 1.00000
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