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Rb2AgBr4

Alexandria ALEX

Alex-ID: agm017249803 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2AgBr4
Alex-ID
agm017249803
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
279.40
ų
Cell a
7.1807
Å
Cell b
7.1807
Å
Cell c
7.1820
Å
α angle
65.61
°
β angle
114.39
°
γ angle
79.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AgBr4
Rb
2.00 · 28.6%
Ag
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.1165
eV/atom
Corrected total energy
-19.2933
eV
Raw total energy
-19.2933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.6368
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

RbAgBr3 RbBr

Computed at

2025-04-17 14:08:05

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: agm017249803).

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 agm017249803
data_agm017249803
_cell_length_a     7.18067
_cell_length_b     7.18067
_cell_length_c     7.18197
_cell_angle_alpha  65.60528
_cell_angle_beta   114.39472
_cell_angle_gamma  79.98511
_cell_volume       279.39990
_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 0.74997 0.74997 0.50000 1.00000
  Rb2 Rb 0.25003 0.25003 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.76180 0.76180 0.00000 1.00000
  Br2 Br 0.23820 0.23820 0.00000 1.00000
  Br3 Br 0.23799 0.76201 0.47601 1.00000
  Br4 Br 0.76201 0.23799 0.52399 1.00000
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