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Rb2Hg6PtRh

Alexandria ALEX

Alex-ID: agm063725751 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb2Hg6PtRh
Alex-ID
agm063725751
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
311.41
ų
Cell a
7.6103
Å
Cell b
7.6103
Å
Cell c
7.6103
Å
α angle
120.27
°
β angle
119.83
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg6PtRh
Rb
2.00 · 20.0%
Hg
6.00 · 60.0%
Pt
1.00 · 10.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1969
eV/atom
Corrected total energy
-19.5089
eV
Raw total energy
-19.5089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Rb2Hg6PtRh

Computed at

2024-09-25 02:26:54.405709

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: agm063725751).

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 agm063725751
data_agm063725751
_cell_length_a     7.61027
_cell_length_b     7.61027
_cell_length_c     7.61027
_cell_angle_alpha  120.27341
_cell_angle_beta   119.83184
_cell_angle_gamma  89.90929
_cell_volume       311.40853
_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 0.24587 0.24587 0.00000 1.00000
  Rb2 Rb 0.75413 0.75413 0.00000 1.00000
  Hg1 Hg 0.74471 0.74920 0.49391 1.00000
  Hg2 Hg 0.25529 0.74920 0.00449 1.00000
  Hg3 Hg 0.74770 0.24770 0.50000 1.00000
  Hg4 Hg 0.25230 0.75230 0.50000 1.00000
  Hg5 Hg 0.74471 0.25080 0.99551 1.00000
  Hg6 Hg 0.25529 0.25080 0.50609 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
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