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Rb4AgBr2

Alexandria ALEX

Alex-ID: agm096046974 · Space group: Pmm2 (#25)

Basic Information

Formula
Rb4AgBr2
Alex-ID
agm096046974
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
367.09
ų
Cell a
4.9047
Å
Cell b
7.1393
Å
Cell c
10.4835
Å
α angle
90.00
°
β angle
89.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4AgBr2
Rb
4.00 · 57.1%
Ag
1.00 · 14.3%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.9264
eV/atom
Corrected total energy
-16.5519
eV
Raw total energy
-16.5519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0477
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_32_spg6

Decomposition

Rb Ag RbBr

Computed at

2025-04-10 14:28:06

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: agm096046974).

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 agm096046974
data_agm096046974
_cell_length_a     4.90466
_cell_length_b     7.13934
_cell_length_c     10.48346
_cell_angle_alpha  90.00000
_cell_angle_beta   89.94916
_cell_angle_gamma  90.00000
_cell_volume       367.08931
_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 0.28313 0.00000 0.08612 1.00000
  Rb2 Rb 0.28554 0.00000 0.61378 1.00000
  Rb3 Rb 0.78649 0.50000 0.37357 1.00000
  Rb4 Rb 0.78647 0.50000 0.85283 1.00000
  Ag1 Ag 0.28753 0.50000 0.11635 1.00000
  Br1 Br 0.78460 0.00000 0.84549 1.00000
  Br2 Br 0.28624 0.50000 0.61187 1.00000
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