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Rb4Hg8Pt

Alexandria ALEX

Alex-ID: agm097589397 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Rb4Hg8Pt
Alex-ID
agm097589397
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
516.10
ų
Cell a
10.0291
Å
Cell b
10.0291
Å
Cell c
5.9249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Hg8Pt
Rb
4.00 · 30.8%
Hg
8.00 · 61.5%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-0.1009
eV/atom
Corrected total energy
-14.1570
eV
Raw total energy
-14.1570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
5.0779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Rb3Hg5 RbHg3Pt

Computed at

2025-06-18 04:25:52

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: agm097589397).

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 agm097589397
data_agm097589397
_cell_length_a     10.02908
_cell_length_b     10.02908
_cell_length_c     5.92489
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       516.09938
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.16782 0.33564 0.50000 1.00000
  Hg2 Hg 0.16782 0.83218 0.50000 1.00000
  Hg3 Hg 0.66667 0.33333 0.50000 1.00000
  Hg4 Hg 0.66436 0.83218 0.50000 1.00000
  Hg5 Hg 0.33564 0.16782 0.50000 1.00000
  Hg6 Hg 0.33333 0.66667 0.50000 1.00000
  Hg7 Hg 0.83218 0.16782 0.50000 1.00000
  Hg8 Hg 0.83218 0.66436 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
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