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Rb6Hg12Pd

Alexandria ALEX

Alex-ID: agm006113003 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb6Hg12Pd
Alex-ID
agm006113003
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
732.53
ų
Cell a
9.1944
Å
Cell b
9.1944
Å
Cell c
9.1944
Å
α angle
100.50
°
β angle
100.50
°
γ angle
100.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Hg12Pd
Rb
6.00 · 31.6%
Hg
12.00 · 63.2%
Pd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.1459
eV/atom
Corrected total energy
-18.1016
eV
Raw total energy
-18.1016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_198_spg148

Decomposition

RbHg3Pd RbHg2 Rb3(HgPd)4

Computed at

2023-08-26 10:53:35.075903

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: agm006113003).

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 agm006113003
data_agm006113003
_cell_length_a     9.19445
_cell_length_b     9.19445
_cell_length_c     9.19445
_cell_angle_alpha  100.50428
_cell_angle_beta   100.50428
_cell_angle_gamma  100.50428
_cell_volume       732.52962
_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 0.06997 0.24160 0.43559 1.00000
  Rb2 Rb 0.75840 0.56441 0.93003 1.00000
  Rb3 Rb 0.56441 0.93003 0.75840 1.00000
  Rb4 Rb 0.93003 0.75840 0.56441 1.00000
  Rb5 Rb 0.24160 0.43559 0.06997 1.00000
  Rb6 Rb 0.43559 0.06997 0.24160 1.00000
  Hg1 Hg 0.43928 0.26522 0.67930 1.00000
  Hg2 Hg 0.26522 0.67930 0.43928 1.00000
  Hg3 Hg 0.67930 0.43928 0.26522 1.00000
  Hg4 Hg 0.56072 0.73478 0.32070 1.00000
  Hg5 Hg 0.73478 0.32070 0.56072 1.00000
  Hg6 Hg 0.32070 0.56072 0.73478 1.00000
  Hg7 Hg 0.22884 0.07538 0.82606 1.00000
  Hg8 Hg 0.17394 0.77116 0.92462 1.00000
  Hg9 Hg 0.92462 0.17394 0.77116 1.00000
  Hg10 Hg 0.77116 0.92462 0.17394 1.00000
  Hg11 Hg 0.82606 0.22884 0.07538 1.00000
  Hg12 Hg 0.07538 0.82606 0.22884 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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