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RbCa2(HgPb)2

Alexandria ALEX

Alex-ID: agm004551978 · Space group: R-3m (#166)

Basic Information

Formula
RbCa2(HgPb)2
Alex-ID
agm004551978
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.72
ų
Cell a
5.2305
Å
Cell b
5.2305
Å
Cell c
10.8017
Å
α angle
75.99
°
β angle
75.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCa2(HgPb)2
Rb
1.00 · 14.3%
Ca
2.00 · 28.6%
Hg
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.3434
eV/atom
Corrected total energy
-15.5143
eV
Raw total energy
-15.5143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

RbHg2 CaPb3 Ca2HgPb RbPb

Computed at

2022-06-22 00:17:46.648557

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: agm004551978).

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 agm004551978
data_agm004551978
_cell_length_a     5.23054
_cell_length_b     5.23054
_cell_length_c     10.80166
_cell_angle_alpha  75.98845
_cell_angle_beta   75.98845
_cell_angle_gamma  60.00000
_cell_volume       245.72116
_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
  Ca1 Ca 0.13552 0.13552 0.59345 1.00000
  Ca2 Ca 0.86448 0.86448 0.40655 1.00000
  Hg1 Hg 0.55373 0.55373 0.33882 1.00000
  Hg2 Hg 0.44627 0.44627 0.66118 1.00000
  Pb1 Pb 0.75116 0.75116 0.74652 1.00000
  Pb2 Pb 0.24884 0.24884 0.25348 1.00000
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