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Cs6Rb9Hg

Alexandria ALEX

Alex-ID: agm005580997 · Space group: I4/m (#87)

Basic Information

Formula
Cs6Rb9Hg
Alex-ID
agm005580997
Elements
3
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
1,481.95
ų
Cell a
11.6033
Å
Cell b
11.6033
Å
Cell c
13.7286
Å
α angle
115.00
°
β angle
115.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Rb9Hg
Cs
6.00 · 37.5%
Rb
9.00 · 56.3%
Hg
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.0181
eV/atom
Corrected total energy
-14.4970
eV
Raw total energy
-14.4970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2803
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB6C9_15_spg87

Decomposition

Cs2Hg Cs Rb

Computed at

2023-06-09 08:59:58.403860

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: agm005580997).

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 agm005580997
data_agm005580997
_cell_length_a     11.60330
_cell_length_b     11.60330
_cell_length_c     13.72856
_cell_angle_alpha  114.99864
_cell_angle_beta   114.99866
_cell_angle_gamma  90.00003
_cell_volume       1481.95039
_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 0.69202 0.88811 1.00000 1.00000
  Cs2 Cs 0.30798 0.11189 0.00000 1.00000
  Cs3 Cs 0.88811 0.30798 1.00000 1.00000
  Cs4 Cs 0.11189 0.69202 0.00000 1.00000
  Cs5 Cs 0.82687 0.82687 0.65373 1.00000
  Cs6 Cs 0.17313 0.17313 0.34627 1.00000
  Rb1 Rb 0.97053 0.76833 0.33734 1.00000
  Rb2 Rb 0.36682 0.56901 0.33734 1.00000
  Rb3 Rb 0.76833 0.36682 0.33734 1.00000
  Rb4 Rb 0.56901 0.97053 0.33734 1.00000
  Rb5 Rb 0.02947 0.23167 0.66266 1.00000
  Rb6 Rb 0.63318 0.43099 0.66266 1.00000
  Rb7 Rb 0.23167 0.63318 0.66266 1.00000
  Rb8 Rb 0.43099 0.02947 0.66266 1.00000
  Rb9 Rb 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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