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RbBa(AgCl4)2

Alexandria ALEX

Alex-ID: agm004898076 · Space group: I-4 (#82)

Basic Information

Formula
RbBa(AgCl4)2
Alex-ID
agm004898076
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
359.52
ų
Cell a
7.4622
Å
Cell b
7.4622
Å
Cell c
8.3383
Å
α angle
116.58
°
β angle
116.58
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-1.4746
eV/atom
Corrected total energy
-36.3189
eV
Raw total energy
-36.3189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.3326
Total magnetisation
0.7209
μB

Additional Information

Prototype ID

ABC2D8_398_spg82

Decomposition

AgCl3 RbAgCl3 BaCl2

Computed at

2022-12-20 17:04:44.687005

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: agm004898076).

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 agm004898076
data_agm004898076
_cell_length_a     7.46225
_cell_length_b     7.46225
_cell_length_c     8.33829
_cell_angle_alpha  116.58138
_cell_angle_beta   116.58138
_cell_angle_gamma  90.00000
_cell_volume       359.52290
_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
  Ba1 Ba 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 0.64247 0.82231 0.03832 1.00000
  Cl2 Cl 0.39585 0.21601 0.03832 1.00000
  Cl3 Cl 0.58109 0.72477 0.53296 1.00000
  Cl4 Cl 0.95187 0.80819 0.53296 1.00000
  Cl5 Cl 0.19181 0.41891 0.46704 1.00000
  Cl6 Cl 0.27523 0.04813 0.46704 1.00000
  Cl7 Cl 0.17769 0.60415 0.96168 1.00000
  Cl8 Cl 0.78399 0.35753 0.96168 1.00000
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