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RbSn2Pb

Alexandria ALEX

Alex-ID: agm005803619 · Space group: Cm (#8)

Basic Information

Formula
RbSn2Pb
Alex-ID
agm005803619
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
290.95
ų
Cell a
4.7499
Å
Cell b
7.4692
Å
Cell c
8.7672
Å
α angle
98.90
°
β angle
90.00
°
γ angle
108.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSn2Pb
Rb
2.00 · 25.0%
Sn
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.1137
eV/atom
Corrected total energy
-26.2730
eV
Raw total energy
-26.2730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
4.0287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2955_spg2

Decomposition

RbSn2 Rb4Pb9 Rb4Sn23

Computed at

2023-07-13 09:26:50.473953

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: agm005803619).

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 agm005803619
data_agm005803619
_cell_length_a     4.74988
_cell_length_b     7.46921
_cell_length_c     8.76724
_cell_angle_alpha  98.89840
_cell_angle_beta   90.00000
_cell_angle_gamma  108.53983
_cell_volume       290.94895
_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 0.44093 0.88186 0.26457 1.00000
  Rb2 Rb 0.35587 0.71173 0.81743 1.00000
  Sn1 Sn 0.78663 0.57326 0.45088 1.00000
  Sn2 Sn 0.71792 0.43585 0.06757 1.00000
  Sn3 Sn 0.65230 0.30461 0.69800 1.00000
  Sn4 Sn 0.08623 0.17245 0.00571 1.00000
  Pb1 Pb 0.01217 0.02434 0.63762 1.00000
  Pb2 Pb 0.15198 0.30396 0.37569 1.00000
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