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CsRb2HgBr5

Alexandria ALEX

Alex-ID: agm005175835 · Space group: Immm (#71)

Basic Information

Formula
CsRb2HgBr5
Alex-ID
agm005175835
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.49
ų
Cell a
5.5517
Å
Cell b
8.1174
Å
Cell c
9.5985
Å
α angle
115.01
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2HgBr5
Cs
1.00 · 11.1%
Rb
2.00 · 22.2%
Hg
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-1.3072
eV/atom
Corrected total energy
-23.2816
eV
Raw total energy
-23.2816
eV

Electronic Structure

Indirect band gap
1.5002
eV
Direct band gap
1.6407
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

CsRbHgBr4 RbBr

Computed at

2023-01-21 05:09:10.384567

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: agm005175835).

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 agm005175835
data_agm005175835
_cell_length_a     5.55165
_cell_length_b     8.11740
_cell_length_c     9.59853
_cell_angle_alpha  115.01439
_cell_angle_beta   106.80964
_cell_angle_gamma  90.00000
_cell_volume       371.48818
_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 0.00000 0.50000 0.00000 1.00000
  Rb1 Rb 0.20467 0.20467 0.40934 1.00000
  Rb2 Rb 0.79533 0.79533 0.59066 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.62611 0.87977 0.25222 1.00000
  Br2 Br 0.37389 0.12023 0.74778 1.00000
  Br3 Br 0.37389 0.62756 0.74778 1.00000
  Br4 Br 0.62611 0.37244 0.25222 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
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