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Rb4Hg12Pb

Alexandria ALEX

Alex-ID: agm006017769 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Rb4Hg12Pb
Alex-ID
agm006017769
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
574.58
ų
Cell a
9.0710
Å
Cell b
9.0710
Å
Cell c
9.0710
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Hg12Pb
Rb
4.00 · 23.5%
Hg
12.00 · 70.6%
Pb
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.1321
eV/atom
Corrected total energy
-14.1549
eV
Raw total energy
-14.1549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
10.3249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

Rb2Hg7 RbHg2 Pb

Computed at

2023-08-08 11:05:26.656822

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: agm006017769).

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 agm006017769
data_agm006017769
_cell_length_a     9.07104
_cell_length_b     9.07104
_cell_length_c     9.07104
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       574.57779
_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 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Rb4 Rb 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 1.00000 0.31164 0.31164 1.00000
  Hg2 Hg 0.00000 0.68836 0.68836 1.00000
  Hg3 Hg 0.68836 0.68836 1.00000 1.00000
  Hg4 Hg 0.31164 0.31164 0.00000 1.00000
  Hg5 Hg 0.31164 1.00000 0.31164 1.00000
  Hg6 Hg 0.68836 0.00000 0.68836 1.00000
  Hg7 Hg 0.50000 0.25000 0.75000 1.00000
  Hg8 Hg 0.50000 0.75000 0.25000 1.00000
  Hg9 Hg 0.75000 0.25000 0.50000 1.00000
  Hg10 Hg 0.25000 0.75000 0.50000 1.00000
  Hg11 Hg 0.75000 0.50000 0.25000 1.00000
  Hg12 Hg 0.25000 0.50000 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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