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RbY(AgCl4)2

Alexandria ALEX

Alex-ID: agm004897992 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
RbY(AgCl4)2
Alex-ID
agm004897992
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
340.44
ų
Cell a
6.7563
Å
Cell b
6.7563
Å
Cell c
8.8569
Å
α angle
112.42
°
β angle
112.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbY(AgCl4)2
Rb
1.00 · 8.3%
Y
1.00 · 8.3%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-1.5520
eV/atom
Corrected total energy
-41.7876
eV
Raw total energy
-41.7876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.2258
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

RbY2Cl7 AgCl2 RbAgCl3

Computed at

2023-01-08 14:25:05.569314

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: agm004897992).

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 agm004897992
data_agm004897992
_cell_length_a     6.75632
_cell_length_b     6.75632
_cell_length_c     8.85687
_cell_angle_alpha  112.42146
_cell_angle_beta   112.42146
_cell_angle_gamma  90.00000
_cell_volume       340.43682
_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 0.25000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.73338 0.85216 0.11620 1.00000
  Cl2 Cl 0.38281 0.26404 0.11620 1.00000
  Cl3 Cl 0.63289 0.71720 0.69002 1.00000
  Cl4 Cl 0.05713 0.97282 0.69002 1.00000
  Cl5 Cl 0.02718 0.36711 0.30998 1.00000
  Cl6 Cl 0.28280 0.94287 0.30998 1.00000
  Cl7 Cl 0.14784 0.61719 0.88380 1.00000
  Cl8 Cl 0.73596 0.26662 0.88380 1.00000
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