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Cs2RbBr3

Alexandria ALEX

Alex-ID: agm003429062 · Space group: Immm (#71)

Basic Information

Formula
Cs2RbBr3
Alex-ID
agm003429062
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
285.66
ų
Cell a
5.1169
Å
Cell b
7.2516
Å
Cell c
8.8859
Å
α angle
114.08
°
β angle
106.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbBr3
Cs
2.00 · 33.3%
Rb
1.00 · 16.7%
Br
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.7684
eV/atom
Corrected total energy
-18.3093
eV
Raw total energy
-18.3093
eV

Electronic Structure

Indirect band gap
4.2562
eV
Direct band gap
4.2562
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

RbBr CsBr

Computed at

2022-02-12 15:43:26.305355

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: agm003429062).

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 agm003429062
data_agm003429062
_cell_length_a     5.11691
_cell_length_b     7.25164
_cell_length_c     8.88587
_cell_angle_alpha  114.08198
_cell_angle_beta   106.73369
_cell_angle_gamma  90.00000
_cell_volume       285.65949
_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 0.83198 0.83198 0.16396 1.00000
  Cs2 Cs 0.16802 0.16802 0.83604 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.84166 0.34166 0.18332 1.00000
  Br2 Br 0.15834 0.65834 0.81668 1.00000
  Br3 Br 0.50000 0.00000 0.50000 1.00000
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