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Rb4Sn5Pb2

Alexandria ALEX

Alex-ID: agm005679116 · Space group: P2/m (#10)

Basic Information

Formula
Rb4Sn5Pb2
Alex-ID
agm005679116
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
455.00
ų
Cell a
6.1031
Å
Cell b
7.9970
Å
Cell c
9.3243
Å
α angle
91.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Sn5Pb2
Rb
4.00 · 36.4%
Sn
5.00 · 45.5%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.1467
eV/atom
Corrected total energy
-32.9148
eV
Raw total energy
-32.9148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
3.4404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_105_spg10

Decomposition

RbSn2 RbSn Rb4Pb9

Computed at

2023-06-22 11:50:26.101167

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: agm005679116).

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 agm005679116
data_agm005679116
_cell_length_a     6.10307
_cell_length_b     7.99703
_cell_length_c     9.32428
_cell_angle_alpha  91.11901
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       454.99816
_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 0.26675 0.62362 1.00000
  Rb2 Rb 0.50000 0.25383 0.11743 1.00000
  Rb3 Rb 0.50000 0.73325 0.37638 1.00000
  Rb4 Rb 0.50000 0.74617 0.88257 1.00000
  Sn1 Sn 0.00000 0.58070 0.13905 1.00000
  Sn2 Sn 0.00000 0.37191 0.38801 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.00000 0.62809 0.61199 1.00000
  Sn5 Sn 0.00000 0.41930 0.86095 1.00000
  Pb1 Pb 0.00000 0.04550 0.82584 1.00000
  Pb2 Pb 0.00000 0.95450 0.17416 1.00000
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