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Cs2Rb5Hg4

Alexandria ALEX

Alex-ID: agm005653096 · Space group: Immm (#71)

Basic Information

Formula
Cs2Rb5Hg4
Alex-ID
agm005653096
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
705.82
ų
Cell a
5.2340
Å
Cell b
9.4393
Å
Cell c
15.2564
Å
α angle
107.83
°
β angle
99.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb5Hg4
Cs
2.00 · 18.2%
Rb
5.00 · 45.5%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.1012
eV/atom
Corrected total energy
-9.1077
eV
Raw total energy
-9.1077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_316_spg12

Decomposition

Rb2Hg CsRbHg RbHg

Computed at

2023-06-24 08:23:43.212024

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: agm005653096).

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 agm005653096
data_agm005653096
_cell_length_a     5.23403
_cell_length_b     9.43934
_cell_length_c     15.25641
_cell_angle_alpha  107.82582
_cell_angle_beta   99.87711
_cell_angle_gamma  90.00000
_cell_volume       705.82433
_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 0.42056 0.41874 0.84113 1.00000
  Cs2 Cs 0.57944 0.58126 0.15887 1.00000
  Rb1 Rb 0.81864 0.04834 0.63729 1.00000
  Rb2 Rb 0.18136 0.95166 0.36271 1.00000
  Rb3 Rb 0.81872 0.58752 0.63745 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.18128 0.41248 0.36255 1.00000
  Hg1 Hg 0.28791 0.28749 0.57582 1.00000
  Hg2 Hg 0.00069 0.32975 0.00139 1.00000
  Hg3 Hg 0.71209 0.71251 0.42418 1.00000
  Hg4 Hg 0.99931 0.67025 0.99861 1.00000
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