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CsRb2AgBr4

Alexandria ALEX

Alex-ID: agm036737896 · Space group: Cmcm (#63)

Basic Information

Formula
CsRb2AgBr4
Alex-ID
agm036737896
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
668.75
ų
Cell a
8.5011
Å
Cell b
8.5011
Å
Cell c
17.1010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2AgBr4
Cs
2.00 · 12.5%
Rb
4.00 · 25.0%
Ag
2.00 · 12.5%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.4059
eV/atom
Corrected total energy
-47.1624
eV
Raw total energy
-47.1624
eV

Electronic Structure

Indirect band gap
2.9366
eV
Direct band gap
2.9366
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0067
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Cs2AgBr3 Rb2AgBr3 RbBr

Computed at

2025-02-04 09:02:40

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: agm036737896).

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 agm036737896
data_agm036737896
_cell_length_a     8.50115
_cell_length_b     8.50115
_cell_length_c     17.10104
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.24098
_cell_volume       668.74516
_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
  Cs1 Cs 0.89132 0.10868 0.25000 1.00000
  Cs2 Cs 0.10868 0.89132 0.75000 1.00000
  Rb1 Rb 0.63223 0.36777 0.05260 1.00000
  Rb2 Rb 0.36777 0.63223 0.55260 1.00000
  Rb3 Rb 0.36777 0.63223 0.94740 1.00000
  Rb4 Rb 0.63223 0.36777 0.44740 1.00000
  Ag1 Ag 0.16284 0.83716 0.25000 1.00000
  Ag2 Ag 0.83716 0.16284 0.75000 1.00000
  Br1 Br 0.73038 0.26962 0.62809 1.00000
  Br2 Br 0.26962 0.73038 0.12809 1.00000
  Br3 Br 0.26962 0.73038 0.37191 1.00000
  Br4 Br 0.73038 0.26962 0.87191 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
  Br6 Br 0.00000 0.00000 0.50000 1.00000
  Br7 Br 0.57425 0.42575 0.25000 1.00000
  Br8 Br 0.42575 0.57425 0.75000 1.00000
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