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Rb2Hg6PdPt

Alexandria ALEX

Alex-ID: agm015877125 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Rb2Hg6PdPt
Alex-ID
agm015877125
Elements
4
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
627.28
ų
Cell a
7.6250
Å
Cell b
7.5952
Å
Cell c
10.8314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg6PdPt
Rb
4.00 · 20.0%
Hg
12.00 · 60.0%
Pd
2.00 · 10.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.2303
eV/atom
Corrected total energy
-35.3689
eV
Raw total energy
-35.3689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
3.8677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_653_spg14

Decomposition

Rb2Hg6PdPt

Computed at

2024-11-01 03:42:30.316498

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: agm015877125).

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 agm015877125
data_agm015877125
_cell_length_a     7.62496
_cell_length_b     7.59524
_cell_length_c     10.83139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       627.28306
_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 0.25074 0.00000 0.77548 1.00000
  Rb2 Rb 0.74926 0.50000 0.27548 1.00000
  Rb3 Rb 0.25074 0.00000 0.22452 1.00000
  Rb4 Rb 0.74926 0.50000 0.72452 1.00000
  Hg1 Hg 0.75049 0.00000 0.74945 1.00000
  Hg2 Hg 0.75049 0.00000 0.25055 1.00000
  Hg3 Hg 0.24951 0.50000 0.75055 1.00000
  Hg4 Hg 0.24951 0.50000 0.24945 1.00000
  Hg5 Hg 0.01772 0.22781 0.50000 1.00000
  Hg6 Hg 0.01772 0.77219 0.50000 1.00000
  Hg7 Hg 0.47713 0.22882 0.50000 1.00000
  Hg8 Hg 0.47713 0.77118 0.50000 1.00000
  Hg9 Hg 0.52287 0.72882 0.00000 1.00000
  Hg10 Hg 0.52287 0.27118 0.00000 1.00000
  Hg11 Hg 0.98228 0.27219 0.00000 1.00000
  Hg12 Hg 0.98228 0.72781 0.00000 1.00000
  Pd1 Pd 0.74692 0.00000 0.50000 1.00000
  Pd2 Pd 0.25308 0.50000 0.00000 1.00000
  Pt1 Pt 0.24680 0.50000 0.50000 1.00000
  Pt2 Pt 0.75320 0.00000 0.00000 1.00000
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