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Rb3Hg8Pb3

Alexandria ALEX

Alex-ID: agm005683626 · Space group: Immm (#71)

Basic Information

Formula
Rb3Hg8Pb3
Alex-ID
agm005683626
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
469.02
ų
Cell a
5.5441
Å
Cell b
10.0442
Å
Cell c
10.0442
Å
α angle
62.37
°
β angle
73.98
°
γ angle
73.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Hg8Pb3
Rb
3.00 · 21.4%
Hg
8.00 · 57.1%
Pb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.1418
eV/atom
Corrected total energy
-18.9002
eV
Raw total energy
-18.9002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Rb2Hg7 RbHg2 Pb

Computed at

2023-06-29 11:10:00.767760

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: agm005683626).

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 agm005683626
data_agm005683626
_cell_length_a     5.54410
_cell_length_b     10.04417
_cell_length_c     10.04416
_cell_angle_alpha  62.36559
_cell_angle_beta   73.97922
_cell_angle_gamma  73.97922
_cell_volume       469.02200
_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 0.78412 0.21588 0.21588 1.00000
  Rb3 Rb 0.21588 0.78412 0.78412 1.00000
  Hg1 Hg 0.64911 0.05798 0.64381 1.00000
  Hg2 Hg 0.35089 0.94202 0.35619 1.00000
  Hg3 Hg 0.64911 0.64381 0.05798 1.00000
  Hg4 Hg 0.35089 0.35619 0.94202 1.00000
  Hg5 Hg 0.84538 0.80047 0.50877 1.00000
  Hg6 Hg 0.15462 0.19953 0.49123 1.00000
  Hg7 Hg 0.84538 0.50877 0.80047 1.00000
  Hg8 Hg 0.15462 0.49123 0.19953 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 1.00000 0.83044 0.16956 1.00000
  Pb3 Pb 0.00000 0.16956 0.83044 1.00000
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