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RbAg2Br

Alexandria ALEX

Alex-ID: agm002804501 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbAg2Br
Alex-ID
agm002804501
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
317.95
ų
Cell a
5.2616
Å
Cell b
5.2616
Å
Cell c
12.0723
Å
α angle
77.41
°
β angle
77.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAg2Br
Br
2.00 · 25.0%
Rb
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6872
eV/atom
Formation energy
-0.1872
eV/atom
Corrected total energy
-18.1835
eV
Raw total energy
-18.1835
eV

Electronic Structure

Indirect band gap
0.0058
eV
Direct band gap
0.3292
eV
DOS at Fermi level
0.9347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ag RbBr

Computed at

2016-01-11 15:07:33

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: agm002804501).

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 agm002804501
data_agm002804501
_cell_length_a     5.26163
_cell_length_b     5.26163
_cell_length_c     12.07228
_cell_angle_alpha  77.41300
_cell_angle_beta   77.41300
_cell_angle_gamma  90.00000
_cell_volume       317.94972
_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
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.37418 0.12500 0.25000 1.00000
  Ag2 Ag 0.37582 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.62582 0.75000 1.00000
  Ag4 Ag 0.87500 0.62418 0.75000 1.00000
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