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Rb3(CdHg)4

Alexandria ALEX

Alex-ID: agm009843390 · Space group: Immm (#71)

Basic Information

Formula
Rb3(CdHg)4
Alex-ID
agm009843390
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
389.47
ų
Cell a
15.8428
Å
Cell b
15.8428
Å
Cell c
15.8428
Å
α angle
161.48
°
β angle
162.03
°
γ angle
25.91
°

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
0.0443
eV/atom
Formation energy
-0.1166
eV/atom
Corrected total energy
-9.3237
eV
Raw total energy
-9.3237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_414_spg2

Decomposition

Rb3Hg5 Rb3Cd16 RbHg2

Computed at

2024-04-19 16:32:14.586865

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: agm009843390).

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 agm009843390
data_agm009843390
_cell_length_a     15.84279
_cell_length_b     15.84279
_cell_length_c     15.84279
_cell_angle_alpha  161.47992
_cell_angle_beta   162.03374
_cell_angle_gamma  25.91403
_cell_volume       389.47172
_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 0.64951 0.64951 0.00000 1.00000
  Rb2 Rb 0.35049 0.35049 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.10001 0.10001 0.00000 1.00000
  Cd2 Cd 0.74971 0.24971 0.50000 1.00000
  Cd3 Cd 0.25029 0.75029 0.50000 1.00000
  Cd4 Cd 0.89999 0.89999 0.00000 1.00000
  Hg1 Hg 0.04962 0.54962 0.50000 1.00000
  Hg2 Hg 0.95038 0.45038 0.50000 1.00000
  Hg3 Hg 0.80399 0.80399 0.00000 1.00000
  Hg4 Hg 0.19601 0.19601 0.00000 1.00000
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