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Rb3Ag2Br9

Alexandria ALEX

Alex-ID: agm005609779 · Space group: P-3m1 (#164)

Basic Information

Formula
Rb3Ag2Br9
Alex-ID
agm005609779
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
463.15
ų
Cell a
7.5394
Å
Cell b
7.5394
Å
Cell c
9.4085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ag2Br9
Rb
3.00 · 21.4%
Ag
2.00 · 14.3%
Br
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.8105
eV/atom
Corrected total energy
-35.0086
eV
Raw total energy
-35.0086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0604
eV
DOS at Fermi level
11.6406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

RbAgBr3 RbBr3

Computed at

2023-06-13 22:29:52.272259

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: agm005609779).

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 agm005609779
data_agm005609779
_cell_length_a     7.53938
_cell_length_b     7.53938
_cell_length_c     9.40851
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       463.15059
_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 0.66667 0.33333 0.65101 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.33333 0.66667 0.34899 1.00000
  Ag1 Ag 0.66667 0.33333 0.17135 1.00000
  Ag2 Ag 0.33333 0.66667 0.82865 1.00000
  Br1 Br 0.16525 0.83475 0.67431 1.00000
  Br2 Br 0.16525 0.33051 0.67431 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
  Br4 Br 0.83475 0.66949 0.32569 1.00000
  Br5 Br 0.33051 0.16525 0.32569 1.00000
  Br6 Br 0.66949 0.83475 0.67431 1.00000
  Br7 Br 0.83475 0.16525 0.32569 1.00000
  Br8 Br 0.00000 0.50000 0.00000 1.00000
  Br9 Br 0.50000 0.00000 0.00000 1.00000
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