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Rb2Cd12Hg7

Alexandria ALEX

Alex-ID: agm005672304 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Rb2Cd12Hg7
Alex-ID
agm005672304
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
571.80
ų
Cell a
4.7751
Å
Cell b
11.7588
Å
Cell c
11.7588
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd12Hg7
Rb
2.00 · 9.5%
Cd
12.00 · 57.1%
Hg
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.0332
eV/atom
Corrected total energy
-16.2421
eV
Raw total energy
-16.2421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_16_spg147

Decomposition

RbCd11 Rb5Hg19 Cd

Computed at

2023-06-21 09:17:13.488748

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: agm005672304).

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 agm005672304
data_agm005672304
_cell_length_a     4.77510
_cell_length_b     11.75882
_cell_length_c     11.75884
_cell_angle_alpha  120.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       571.79626
_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 0.23070 0.33333 0.66667 1.00000
  Rb2 Rb 0.76930 0.66667 0.33333 1.00000
  Cd1 Cd 0.23205 0.61151 0.04564 1.00000
  Cd2 Cd 0.23205 0.43413 0.38849 1.00000
  Cd3 Cd 0.23205 0.95436 0.56587 1.00000
  Cd4 Cd 0.76795 0.38849 0.95436 1.00000
  Cd5 Cd 0.76795 0.56587 0.61151 1.00000
  Cd6 Cd 0.76795 0.04564 0.43413 1.00000
  Cd7 Cd 0.20012 0.11701 0.25341 1.00000
  Cd8 Cd 0.20012 0.13639 0.88299 1.00000
  Cd9 Cd 0.20012 0.74659 0.86361 1.00000
  Cd10 Cd 0.79988 0.88299 0.74659 1.00000
  Cd11 Cd 0.79988 0.86361 0.11701 1.00000
  Cd12 Cd 0.79988 0.25341 0.13639 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.28999 0.87428 0.28079 1.00000
  Hg3 Hg 0.28999 0.40651 0.12572 1.00000
  Hg4 Hg 0.28999 0.71921 0.59349 1.00000
  Hg5 Hg 0.71001 0.12572 0.71921 1.00000
  Hg6 Hg 0.71001 0.59349 0.87428 1.00000
  Hg7 Hg 0.71001 0.28079 0.40651 1.00000
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