Navigation

HEAS Data Platform · Materials Science Database

Cs2Rb(CdHg)2

Alexandria ALEX

Alex-ID: agm024310189 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2Rb(CdHg)2
Alex-ID
agm024310189
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
342.90
ų
Cell a
14.6490
Å
Cell b
14.6490
Å
Cell c
14.6490
Å
α angle
20.67
°
β angle
20.67
°
γ angle
20.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb(CdHg)2
Cs
2.00 · 28.6%
Rb
1.00 · 14.3%
Cd
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.1375
eV/atom
Corrected total energy
-6.2117
eV
Raw total energy
-6.2117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Rb2Cd3 RbHg Cs3Cd8 CsHg

Computed at

2025-04-19 03:30:27

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: agm024310189).

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 agm024310189
data_agm024310189
_cell_length_a     14.64902
_cell_length_b     14.64902
_cell_length_c     14.64902
_cell_angle_alpha  20.67035
_cell_angle_beta   20.67035
_cell_angle_gamma  20.67035
_cell_volume       342.89885
_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 0.88449 0.88449 0.88449 1.00000
  Cs2 Cs 0.11551 0.11551 0.11551 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.39015 0.39015 0.39015 1.00000
  Cd2 Cd 0.60985 0.60985 0.60985 1.00000
  Hg1 Hg 0.27597 0.27597 0.27597 1.00000
  Hg2 Hg 0.72403 0.72403 0.72403 1.00000
Get direct link