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RbAg2ICl2

Alexandria ALEX

Alex-ID: agm004746941 · Space group: P2_1/m (#11)

Basic Information

Formula
RbAg2ICl2
Alex-ID
agm004746941
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
401.67
ų
Cell a
5.8883
Å
Cell b
7.3409
Å
Cell c
9.9065
Å
α angle
110.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAg2ICl2
Rb
2.00 · 16.7%
Ag
4.00 · 33.3%
I
2.00 · 16.7%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.0747
eV/atom
Corrected total energy
-34.3519
eV
Raw total energy
-34.3519
eV

Electronic Structure

Indirect band gap
2.2315
eV
Direct band gap
2.2629
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_313_spg11

Decomposition

Rb2AgCl3 AgI AgCl

Computed at

2022-07-11 19:53:38.634530

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: agm004746941).

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 agm004746941
data_agm004746941
_cell_length_a     5.88834
_cell_length_b     7.34090
_cell_length_c     9.90654
_cell_angle_alpha  110.28079
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00000
_cell_volume       401.67001
_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 0.75000 0.32757 0.59681 1.00000
  Rb2 Rb 0.25000 0.67243 0.40319 1.00000
  Ag1 Ag 0.49979 0.11155 0.15473 1.00000
  Ag2 Ag 0.00021 0.11155 0.15473 1.00000
  Ag3 Ag 0.99979 0.88845 0.84527 1.00000
  Ag4 Ag 0.50021 0.88845 0.84527 1.00000
  I1 I 0.25000 0.24999 0.95273 1.00000
  I2 I 0.75000 0.75001 0.04727 1.00000
  Cl1 Cl 0.25000 0.10777 0.37610 1.00000
  Cl2 Cl 0.25000 0.57817 0.70458 1.00000
  Cl3 Cl 0.75000 0.89223 0.62390 1.00000
  Cl4 Cl 0.75000 0.42183 0.29542 1.00000
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