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RbBi2Pb3

Alexandria ALEX

Alex-ID: agm005671148 · Space group: Immm (#71)

Basic Information

Formula
RbBi2Pb3
Alex-ID
agm005671148
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
452.84
ų
Cell a
4.7353
Å
Cell b
10.3614
Å
Cell c
10.3655
Å
α angle
67.85
°
β angle
76.80
°
γ angle
76.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBi2Pb3
Rb
2.00 · 16.7%
Bi
4.00 · 33.3%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.0941
eV/atom
Corrected total energy
-40.8379
eV
Raw total energy
-40.8379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0535
eV
DOS at Fermi level
4.2760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2881_spg12

Decomposition

RbBi2 Pb

Computed at

2023-08-24 12:13:17.093806

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: agm005671148).

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 agm005671148
data_agm005671148
_cell_length_a     4.73527
_cell_length_b     10.36142
_cell_length_c     10.36555
_cell_angle_alpha  67.85150
_cell_angle_beta   76.79628
_cell_angle_gamma  76.79092
_cell_volume       452.84238
_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 0.86645 0.13354 0.13356 1.00000
  Rb2 Rb 0.13355 0.86646 0.86644 1.00000
  Bi1 Bi 0.49993 0.17225 0.82790 1.00000
  Bi2 Bi 0.50007 0.82775 0.17210 1.00000
  Bi3 Bi 0.82077 0.67940 0.67905 1.00000
  Bi4 Bi 0.17923 0.32060 0.32095 1.00000
  Pb1 Pb 0.32070 0.47255 0.88606 1.00000
  Pb2 Pb 0.99998 0.35218 0.64787 1.00000
  Pb3 Pb 0.67927 0.11371 0.52775 1.00000
  Pb4 Pb 0.32073 0.88629 0.47225 1.00000
  Pb5 Pb 0.00002 0.64782 0.35213 1.00000
  Pb6 Pb 0.67930 0.52745 0.11394 1.00000
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