Navigation

HEAS Data Platform · Materials Science Database

Rb3(CdHg)2

Alexandria ALEX

Alex-ID: agm024929486 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3(CdHg)2
Alex-ID
agm024929486
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
314.85
ų
Cell a
5.3158
Å
Cell b
5.3158
Å
Cell c
13.2090
Å
α angle
78.73
°
β angle
101.27
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(CdHg)2
Rb
3.00 · 42.9%
Cd
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.1164
eV/atom
Corrected total energy
-6.2868
eV
Raw total energy
-6.2868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1677_spg166

Decomposition

Rb3Cd16 Rb2Cd3 RbHg

Computed at

2025-06-27 04:00:07

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: agm024929486).

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 agm024929486
data_agm024929486
_cell_length_a     5.31583
_cell_length_b     5.31583
_cell_length_c     13.20898
_cell_angle_alpha  78.72669
_cell_angle_beta   101.27331
_cell_angle_gamma  120.02070
_cell_volume       314.84583
_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 0.88417 0.11583 0.64270 1.00000
  Rb3 Rb 0.11583 0.88417 0.35730 1.00000
  Cd1 Cd 0.39252 0.60748 0.18364 1.00000
  Cd2 Cd 0.60748 0.39252 0.81636 1.00000
  Hg1 Hg 0.27376 0.72624 0.81515 1.00000
  Hg2 Hg 0.72624 0.27376 0.18485 1.00000
Get direct link