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RbPb3

Alexandria ALEX

Alex-ID: agm002180239 · Space group: P6_3/mmc (#194)

Basic Information

Formula
RbPb3
Alex-ID
agm002180239
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
307.78
ų
Cell a
5.7686
Å
Cell b
7.8569
Å
Cell c
7.8568
Å
α angle
120.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPb3
Pb
6.00 · 75.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.0808
eV/atom
Corrected total energy
-24.8318
eV
Raw total energy
-24.8318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.2892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Rb4Pb9 Pb

Computed at

2018-05-31 18:51:25

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: agm002180239).

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 agm002180239
data_agm002180239
_cell_length_a     5.76862
_cell_length_b     7.85685
_cell_length_c     7.85684
_cell_angle_alpha  120.19395
_cell_angle_beta   90.00015
_cell_angle_gamma  89.99989
_cell_volume       307.78478
_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
  Pb1 Pb 0.75000 0.86346 0.13654 1.00000
  Pb2 Pb 0.75000 0.27455 0.13789 1.00000
  Pb3 Pb 0.75000 0.86211 0.72545 1.00000
  Pb4 Pb 0.25000 0.13654 0.86346 1.00000
  Pb5 Pb 0.25000 0.72545 0.86211 1.00000
  Pb6 Pb 0.25000 0.13789 0.27455 1.00000
  Rb1 Rb 0.25000 0.66729 0.33271 1.00000
  Rb2 Rb 0.75000 0.33271 0.66729 1.00000
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