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Rb5AgBrO2

Alexandria ALEX

Alex-ID: agm005148320 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Rb5AgBrO2
Alex-ID
agm005148320
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
319.84
ų
Cell a
5.7535
Å
Cell b
5.7535
Å
Cell c
9.6619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5AgBrO2
Rb
5.00 · 55.6%
Ag
1.00 · 11.1%
Br
1.00 · 11.1%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-1.1229
eV/atom
Corrected total energy
-29.3844
eV
Raw total energy
-27.9798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1816
eV
DOS at Fermi level
1.7687
Total magnetisation
0.5808
μB

Additional Information

Prototype ID

ABC2D5_30_spg123

Decomposition

Rb5Ag(BrO)2 Rb3AgO2 Rb3O Ag

Computed at

2023-01-17 04:58:35.845333

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: agm005148320).

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 agm005148320
data_agm005148320
_cell_length_a     5.75354
_cell_length_b     5.75354
_cell_length_c     9.66187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.83941
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.78296 1.00000
  Rb3 Rb 0.50000 0.00000 0.21704 1.00000
  Rb4 Rb 0.00000 0.50000 0.21704 1.00000
  Rb5 Rb 0.50000 0.00000 0.78296 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.21621 1.00000
  O2 O 0.00000 0.00000 0.78379 1.00000
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