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Cs2(RbHg)5

Alexandria ALEX

Alex-ID: agm005653438 · Space group: C2/m (#12)

Basic Information

Formula
Cs2(RbHg)5
Alex-ID
agm005653438
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
646.74
ų
Cell a
5.2402
Å
Cell b
13.3667
Å
Cell c
11.6784
Å
α angle
54.52
°
β angle
76.99
°
γ angle
78.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2(RbHg)5
Cs
2.00 · 16.7%
Rb
5.00 · 41.7%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.1434
eV/atom
Corrected total energy
-10.0768
eV
Raw total energy
-10.0768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_191_spg12

Decomposition

CsRbHg RbHg

Computed at

2023-06-20 17:42:42.641149

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: agm005653438).

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 agm005653438
data_agm005653438
_cell_length_a     5.24018
_cell_length_b     13.36671
_cell_length_c     11.67843
_cell_angle_alpha  54.51517
_cell_angle_beta   76.99290
_cell_angle_gamma  78.65848
_cell_volume       646.73564
_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 0.81605 0.59392 0.77272 1.00000
  Cs2 Cs 0.18395 0.40608 0.22728 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.41678 0.22009 0.94755 1.00000
  Rb3 Rb 0.34339 0.92749 0.38410 1.00000
  Rb4 Rb 0.65661 0.07251 0.61590 1.00000
  Rb5 Rb 0.58322 0.77991 0.05245 1.00000
  Hg1 Hg 0.96664 0.75598 0.30766 1.00000
  Hg2 Hg 0.19966 0.79902 0.80094 1.00000
  Hg3 Hg 0.80034 0.20098 0.19906 1.00000
  Hg4 Hg 0.03336 0.24402 0.69234 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
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