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Rb3(CdHg)4

Alexandria ALEX

Alex-ID: agm005694725 · Space group: I-43m (#217)

Basic Information

Formula
Rb3(CdHg)4
Alex-ID
agm005694725
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
391.71
ų
Cell a
7.9835
Å
Cell b
7.9835
Å
Cell c
7.9835
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(CdHg)4
Rb
3.00 · 27.3%
Cd
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.1295
eV/atom
Corrected total energy
-9.4650
eV
Raw total energy
-9.4650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

Rb3Hg5 Rb3Cd16 RbHg2

Computed at

2023-06-29 22:05:05.823185

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: agm005694725).

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 agm005694725
data_agm005694725
_cell_length_a     7.98351
_cell_length_b     7.98351
_cell_length_c     7.98351
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       391.70605
_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 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.25713 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.25713 1.00000
  Cd3 Cd 0.25713 0.00000 0.00000 1.00000
  Cd4 Cd 0.74287 0.74287 0.74287 1.00000
  Hg1 Hg 1.00000 0.61844 1.00000 1.00000
  Hg2 Hg 0.61844 0.00000 1.00000 1.00000
  Hg3 Hg 0.00000 0.00000 0.61844 1.00000
  Hg4 Hg 0.38156 0.38156 0.38156 1.00000
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