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Rb4CdHg8

Alexandria ALEX

Alex-ID: agm097909660 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Rb4CdHg8
Alex-ID
agm097909660
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
573.72
ų
Cell a
10.4881
Å
Cell b
10.4881
Å
Cell c
6.0225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4CdHg8
Rb
4.00 · 30.8%
Cd
1.00 · 7.7%
Hg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
-0.0755
eV/atom
Corrected total energy
-8.6633
eV
Raw total energy
-8.6633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
7.5978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Rb2Hg7 RbCd11 RbHg2

Computed at

2025-06-18 04:22:26

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: agm097909660).

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 agm097909660
data_agm097909660
_cell_length_a     10.48811
_cell_length_b     10.48811
_cell_length_c     6.02246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       573.71898
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.17046 0.34092 0.50000 1.00000
  Hg2 Hg 0.17046 0.82954 0.50000 1.00000
  Hg3 Hg 0.66667 0.33333 0.50000 1.00000
  Hg4 Hg 0.65908 0.82954 0.50000 1.00000
  Hg5 Hg 0.34092 0.17046 0.50000 1.00000
  Hg6 Hg 0.33333 0.66667 0.50000 1.00000
  Hg7 Hg 0.82954 0.17046 0.50000 1.00000
  Hg8 Hg 0.82954 0.65908 0.50000 1.00000
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