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Rb3(AgBr2)2

Alexandria ALEX

Alex-ID: agm003340586 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(AgBr2)2
Alex-ID
agm003340586
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
701.33
ų
Cell a
9.1387
Å
Cell b
9.6000
Å
Cell c
9.6000
Å
α angle
56.93
°
β angle
95.68
°
γ angle
95.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(AgBr2)2
Rb
6.00 · 33.3%
Ag
4.00 · 22.2%
Br
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
-1.0670
eV/atom
Corrected total energy
-49.7995
eV
Raw total energy
-49.7995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

Rb2AgBr3 Ag RbBr

Computed at

2022-01-27 01:41:02.846502

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: agm003340586).

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 agm003340586
data_agm003340586
_cell_length_a     9.13875
_cell_length_b     9.60002
_cell_length_c     9.60002
_cell_angle_alpha  56.93298
_cell_angle_beta   95.67750
_cell_angle_gamma  95.67750
_cell_volume       701.33323
_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 0.86256 0.06143 0.21878 1.00000
  Rb2 Rb 0.63744 0.78122 0.93857 1.00000
  Rb3 Rb 0.13744 0.93857 0.78122 1.00000
  Rb4 Rb 0.36256 0.21878 0.06143 1.00000
  Rb5 Rb 0.25000 0.51558 0.48442 1.00000
  Rb6 Rb 0.75000 0.48442 0.51558 1.00000
  Ag1 Ag 0.47101 0.14669 0.48213 1.00000
  Ag2 Ag 0.02899 0.51787 0.85331 1.00000
  Ag3 Ag 0.52899 0.85331 0.51787 1.00000
  Ag4 Ag 0.97101 0.48213 0.14669 1.00000
  Br1 Br 0.51689 0.81200 0.25287 1.00000
  Br2 Br 0.98311 0.74713 0.18800 1.00000
  Br3 Br 0.48311 0.18800 0.74713 1.00000
  Br4 Br 0.01689 0.25287 0.81200 1.00000
  Br5 Br 0.17629 0.23571 0.34881 1.00000
  Br6 Br 0.32371 0.65119 0.76429 1.00000
  Br7 Br 0.82371 0.76429 0.65119 1.00000
  Br8 Br 0.67629 0.34881 0.23571 1.00000
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