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Rb2Na17Pb3

Alexandria ALEX

Alex-ID: agm005572914 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Na17Pb3
Alex-ID
agm005572914
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
889.28
ų
Cell a
9.6566
Å
Cell b
9.6566
Å
Cell c
9.6566
Å
α angle
84.62
°
β angle
84.62
°
γ angle
84.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Na17Pb3
Rb
2.00 · 9.1%
Na
17.00 · 77.3%
Pb
3.00 · 13.6%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
0.0396
eV/atom
Corrected total energy
-34.6115
eV
Raw total energy
-34.6115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9281
Total magnetisation
0.7039
μB

Additional Information

Prototype ID

A2B3C17_5_spg166

Decomposition

Na15Pb4 Rb Na

Computed at

2023-06-03 17:51:36.703529

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: agm005572914).

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 agm005572914
data_agm005572914
_cell_length_a     9.65662
_cell_length_b     9.65662
_cell_length_c     9.65662
_cell_angle_alpha  84.61976
_cell_angle_beta   84.61976
_cell_angle_gamma  84.61976
_cell_volume       889.28087
_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 0.33155 0.33155 0.33155 1.00000
  Rb2 Rb 0.66845 0.66845 0.66845 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.73716 0.26284 1.00000
  Na5 Na 0.73716 0.26284 1.00000 1.00000
  Na6 Na 0.26284 1.00000 0.73716 1.00000
  Na7 Na 0.26284 0.73716 0.00000 1.00000
  Na8 Na 0.73716 0.00000 0.26284 1.00000
  Na9 Na 1.00000 0.26284 0.73716 1.00000
  Na10 Na 0.18412 0.66559 0.66559 1.00000
  Na11 Na 0.66559 0.66559 0.18412 1.00000
  Na12 Na 0.66559 0.18412 0.66559 1.00000
  Na13 Na 0.81588 0.33441 0.33441 1.00000
  Na14 Na 0.33441 0.33441 0.81588 1.00000
  Na15 Na 0.33441 0.81588 0.33441 1.00000
  Na16 Na 0.10103 0.10103 0.10103 1.00000
  Na17 Na 0.89897 0.89897 0.89897 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
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