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Rb5Hg2Pt

Alexandria ALEX

Alex-ID: agm005996512 · Space group: Cmcm (#63)

Basic Information

Formula
Rb5Hg2Pt
Alex-ID
agm005996512
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
922.79
ų
Cell a
4.7287
Å
Cell b
9.5877
Å
Cell c
21.0023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Hg2Pt
Rb
10.00 · 62.5%
Hg
4.00 · 25.0%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.0869
eV/atom
Corrected total energy
-24.6862
eV
Raw total energy
-24.6862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_874_spg63

Decomposition

Rb2Hg Rb3Hg RbPt2

Computed at

2023-09-04 08:40:46

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: agm005996512).

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 agm005996512
data_agm005996512
_cell_length_a     4.72875
_cell_length_b     9.58774
_cell_length_c     21.00228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.27665
_cell_volume       922.79365
_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 0.83449 0.66899 0.85707 1.00000
  Rb2 Rb 0.83449 0.66899 0.64293 1.00000
  Rb3 Rb 0.38519 0.77038 0.44000 1.00000
  Rb4 Rb 0.38519 0.77038 0.06000 1.00000
  Rb5 Rb 0.47170 0.94339 0.25000 1.00000
  Rb6 Rb 0.52830 0.05661 0.75000 1.00000
  Rb7 Rb 0.61481 0.22962 0.56000 1.00000
  Rb8 Rb 0.61481 0.22962 0.94000 1.00000
  Rb9 Rb 0.16551 0.33101 0.14293 1.00000
  Rb10 Rb 0.16551 0.33101 0.35707 1.00000
  Hg1 Hg 0.81450 0.62900 0.32362 1.00000
  Hg2 Hg 0.81450 0.62900 0.17638 1.00000
  Hg3 Hg 0.18550 0.37100 0.67638 1.00000
  Hg4 Hg 0.18550 0.37100 0.82362 1.00000
  Pt1 Pt 0.69838 0.39675 0.75000 1.00000
  Pt2 Pt 0.30162 0.60325 0.25000 1.00000
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