Navigation

HEAS Data Platform · Materials Science Database

RbAgBr2

Alexandria ALEX

Alex-ID: agm014655482 · Space group: I-42m (#121)

Basic Information

Formula
RbAgBr2
Alex-ID
agm014655482
Elements
3
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
295.34
ų
Cell a
7.2621
Å
Cell b
7.2621
Å
Cell c
8.2057
Å
α angle
55.81
°
β angle
124.19
°
γ angle
111.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAgBr2
Rb
2.00 · 25.0%
Ag
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-1.0348
eV/atom
Corrected total energy
-22.6075
eV
Raw total energy
-22.6075
eV

Electronic Structure

Indirect band gap
2.1251
eV
Direct band gap
2.7317
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_60_spg140

Decomposition

Rb2AgBr3 AgBr

Computed at

2025-01-20 12:14:57

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: agm014655482).

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 agm014655482
data_agm014655482
_cell_length_a     7.26210
_cell_length_b     7.26210
_cell_length_c     8.20569
_cell_angle_alpha  55.80506
_cell_angle_beta   124.19494
_cell_angle_gamma  111.31807
_cell_volume       295.34488
_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 0.00119 0.00119 0.50000 1.00000
  Rb2 Rb 0.50119 0.50119 0.00000 1.00000
  Ag1 Ag 0.19638 0.80240 0.19695 1.00000
  Ag2 Ag 0.80240 0.19638 0.80305 1.00000
  Br1 Br 0.43535 0.99613 0.00351 1.00000
  Br2 Br 0.99613 0.43535 0.99649 1.00000
  Br3 Br 0.00429 0.56296 0.43698 1.00000
  Br4 Br 0.56296 0.00429 0.56302 1.00000
Get direct link