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Cs2Rb9Hg4

Alexandria ALEX

Alex-ID: agm005646545 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs2Rb9Hg4
Alex-ID
agm005646545
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
1,002.27
ų
Cell a
6.5234
Å
Cell b
6.5234
Å
Cell c
27.1957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb9Hg4
Cs
2.00 · 13.3%
Rb
9.00 · 60.0%
Hg
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-12.7733
eV
Raw total energy
-12.7733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_65_spg164

Decomposition

Rb3Hg CsRbHg Rb

Computed at

2023-06-15 12:11:53.209044

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: agm005646545).

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 agm005646545
data_agm005646545
_cell_length_a     6.52344
_cell_length_b     6.52345
_cell_length_c     27.19571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1002.27081
_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 0.33333 0.66667 0.78239 1.00000
  Cs2 Cs 0.66667 0.33333 0.21761 1.00000
  Rb1 Rb 0.00000 0.00000 0.33474 1.00000
  Rb2 Rb 1.00000 0.00000 0.66526 1.00000
  Rb3 Rb 1.00000 0.00000 0.88469 1.00000
  Rb4 Rb 0.00000 0.00000 0.11531 1.00000
  Rb5 Rb 0.33333 0.66667 0.56942 1.00000
  Rb6 Rb 0.66667 0.33333 0.43058 1.00000
  Rb7 Rb 0.66667 0.33333 0.03706 1.00000
  Rb8 Rb 0.33333 0.66667 0.96294 1.00000
  Rb9 Rb 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.33333 0.66667 0.41230 1.00000
  Hg2 Hg 0.66667 0.33333 0.58770 1.00000
  Hg3 Hg 0.66667 0.33333 0.89260 1.00000
  Hg4 Hg 0.33333 0.66667 0.10740 1.00000
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