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Rb2Mg5Pb12

Alexandria ALEX

Alex-ID: agm005679170 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Mg5Pb12
Alex-ID
agm005679170
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
609.20
ų
Cell a
8.5821
Å
Cell b
8.5821
Å
Cell c
8.5821
Å
α angle
80.62
°
β angle
80.62
°
γ angle
80.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mg5Pb12
Rb
2.00 · 10.5%
Mg
5.00 · 26.3%
Pb
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.0694
eV/atom
Corrected total energy
-55.7274
eV
Raw total energy
-55.7274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

MgPb Rb4Pb9 Pb

Computed at

2023-06-25 23:35:27.930972

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: agm005679170).

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 agm005679170
data_agm005679170
_cell_length_a     8.58207
_cell_length_b     8.58207
_cell_length_c     8.58206
_cell_angle_alpha  80.61527
_cell_angle_beta   80.61528
_cell_angle_gamma  80.61527
_cell_volume       609.20101
_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 0.64582 0.64582 0.64582 1.00000
  Rb2 Rb 0.35418 0.35418 0.35418 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.90173 0.90173 0.90173 1.00000
  Mg5 Mg 0.09827 0.09827 0.09827 1.00000
  Pb1 Pb 0.29021 0.70979 0.00000 1.00000
  Pb2 Pb 0.70979 1.00000 0.29021 1.00000
  Pb3 Pb 0.00000 0.29021 0.70979 1.00000
  Pb4 Pb 0.70979 0.29021 1.00000 1.00000
  Pb5 Pb 0.29021 0.00000 0.70979 1.00000
  Pb6 Pb 1.00000 0.70979 0.29021 1.00000
  Pb7 Pb 0.34020 0.34020 0.86788 1.00000
  Pb8 Pb 0.34020 0.86788 0.34020 1.00000
  Pb9 Pb 0.86788 0.34020 0.34020 1.00000
  Pb10 Pb 0.65980 0.13212 0.65980 1.00000
  Pb11 Pb 0.65980 0.65980 0.13212 1.00000
  Pb12 Pb 0.13212 0.65980 0.65980 1.00000
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