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Cs(Rb2Hg)2

Alexandria ALEX

Alex-ID: agm079170456 · Space group: C2/m (#12)

Basic Information

Formula
Cs(Rb2Hg)2
Alex-ID
agm079170456
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
441.61
ų
Cell a
8.6153
Å
Cell b
8.6153
Å
Cell c
11.3776
Å
α angle
68.04
°
β angle
111.96
°
γ angle
145.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Rb2Hg)2
Cs
1.00 · 14.3%
Rb
4.00 · 57.1%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.1214
eV/atom
Corrected total energy
-6.2987
eV
Raw total energy
-6.2987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4664_spg8

Decomposition

Rb3Hg CsRbHg

Computed at

2025-06-27 04:37:19

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: agm079170456).

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 agm079170456
data_agm079170456
_cell_length_a     8.61533
_cell_length_b     8.61533
_cell_length_c     11.37756
_cell_angle_alpha  68.04307
_cell_angle_beta   111.95693
_cell_angle_gamma  145.36547
_cell_volume       441.61060
_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 0.00000 0.00000 1.00000
  Rb1 Rb 0.87584 0.12416 0.56101 1.00000
  Rb2 Rb 0.12416 0.87584 0.43899 1.00000
  Rb3 Rb 0.66573 0.33427 0.81709 1.00000
  Rb4 Rb 0.33427 0.66573 0.18291 1.00000
  Hg1 Hg 0.32307 0.67693 0.77816 1.00000
  Hg2 Hg 0.67693 0.32307 0.22184 1.00000
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