Navigation

HEAS Data Platform · Materials Science Database

Rb3CdHg8

Alexandria ALEX

Alex-ID: agm003585404 · Space group: I-42m (#121)

Basic Information

Formula
Rb3CdHg8
Alex-ID
agm003585404
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
487.54
ų
Cell a
8.6281
Å
Cell b
8.6281
Å
Cell c
8.6281
Å
α angle
101.57
°
β angle
113.56
°
γ angle
113.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CdHg8
Rb
3.00 · 25.0%
Cd
1.00 · 8.3%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.0857
eV/atom
Corrected total energy
-7.7421
eV
Raw total energy
-7.7421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_191_spg121

Decomposition

Rb2Hg7 RbCd11 RbHg2

Computed at

2022-04-03 16:34:34.101409

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: agm003585404).

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 agm003585404
data_agm003585404
_cell_length_a     8.62810
_cell_length_b     8.62810
_cell_length_c     8.62810
_cell_angle_alpha  101.57250
_cell_angle_beta   113.55918
_cell_angle_gamma  113.55918
_cell_volume       487.54107
_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 0.50000 0.75000 0.25000 1.00000
  Rb2 Rb 0.50000 0.25000 0.75000 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.44656 0.15671 0.15671 1.00000
  Hg2 Hg 0.55344 0.71015 0.71015 1.00000
  Hg3 Hg 1.00000 0.84329 0.28985 1.00000
  Hg4 Hg 1.00000 0.28985 0.84329 1.00000
  Hg5 Hg 0.30311 0.35374 0.35374 1.00000
  Hg6 Hg 0.69689 0.05063 0.05063 1.00000
  Hg7 Hg 0.00000 0.64626 0.94937 1.00000
  Hg8 Hg 0.00000 0.94937 0.64626 1.00000
Get direct link