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Rb2Hg7Pb12

Alexandria ALEX

Alex-ID: agm005673977 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Rb2Hg7Pb12
Alex-ID
agm005673977
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
680.81
ų
Cell a
4.7112
Å
Cell b
12.9174
Å
Cell c
12.9179
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg7Pb12
Rb
2.00 · 9.5%
Hg
7.00 · 33.3%
Pb
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.0224
eV/atom
Corrected total energy
-49.4317
eV
Raw total energy
-49.4317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.7621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

Rb2Hg7 Pb

Computed at

2023-06-21 10:41:50.178369

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: agm005673977).

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 agm005673977
data_agm005673977
_cell_length_a     4.71123
_cell_length_b     12.91736
_cell_length_c     12.91791
_cell_angle_alpha  120.00188
_cell_angle_beta   89.99897
_cell_angle_gamma  90.00221
_cell_volume       680.80539
_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 0.24584 0.33333 0.66667 1.00000
  Rb2 Rb 0.75416 0.66667 0.33333 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.25719 0.87638 0.30031 1.00000
  Hg3 Hg 0.25719 0.42393 0.12362 1.00000
  Hg4 Hg 0.25719 0.69969 0.57607 1.00000
  Hg5 Hg 0.74281 0.12362 0.69969 1.00000
  Hg6 Hg 0.74281 0.57607 0.87638 1.00000
  Hg7 Hg 0.74281 0.30031 0.42393 1.00000
  Pb1 Pb 0.25230 0.63245 0.06047 1.00000
  Pb2 Pb 0.25230 0.42801 0.36754 1.00000
  Pb3 Pb 0.25230 0.93954 0.57199 1.00000
  Pb4 Pb 0.74770 0.36755 0.93953 1.00000
  Pb5 Pb 0.74770 0.57199 0.63246 1.00000
  Pb6 Pb 0.74770 0.06046 0.42801 1.00000
  Pb7 Pb 0.24003 0.11489 0.25629 1.00000
  Pb8 Pb 0.24003 0.14139 0.88510 1.00000
  Pb9 Pb 0.24003 0.74370 0.85859 1.00000
  Pb10 Pb 0.75997 0.88511 0.74371 1.00000
  Pb11 Pb 0.75997 0.85861 0.11490 1.00000
  Pb12 Pb 0.75997 0.25630 0.14141 1.00000
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