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Rb4Hg12Pd3Pt

Alexandria ALEX

Alex-ID: agm044374488 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Rb4Hg12Pd3Pt
Alex-ID
agm044374488
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
632.17
ų
Cell a
9.3645
Å
Cell b
9.3645
Å
Cell c
9.3645
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Hg12Pd3Pt
Rb
4.00 · 20.0%
Hg
12.00 · 60.0%
Pd
3.00 · 15.0%
Pt
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.2239
eV/atom
Corrected total energy
-34.3456
eV
Raw total energy
-34.3456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

RbHg3Pd Rb2Hg6PdPt

Computed at

2024-10-02 00:25:42.785739

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: agm044374488).

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 agm044374488
data_agm044374488
_cell_length_a     9.36450
_cell_length_b     9.36450
_cell_length_c     9.36450
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       632.16719
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.75000 0.25000 0.50000 1.00000
  Hg2 Hg 0.74954 0.74954 0.00000 1.00000
  Hg3 Hg 0.25046 0.25046 0.00000 1.00000
  Hg4 Hg 0.25000 0.75000 0.50000 1.00000
  Hg5 Hg 0.00000 0.74954 0.74954 1.00000
  Hg6 Hg 0.00000 0.25046 0.25046 1.00000
  Hg7 Hg 0.50000 0.75000 0.25000 1.00000
  Hg8 Hg 0.50000 0.25000 0.75000 1.00000
  Hg9 Hg 0.75000 0.50000 0.25000 1.00000
  Hg10 Hg 0.74954 0.00000 0.74954 1.00000
  Hg11 Hg 0.25000 0.50000 0.75000 1.00000
  Hg12 Hg 0.25046 0.00000 0.25046 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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