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Rb2Re2Pb

Alexandria ALEX

Alex-ID: agm002940965 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Re2Pb
Alex-ID
agm002940965
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.12
ų
Cell a
4.5786
Å
Cell b
4.5786
Å
Cell c
8.3397
Å
α angle
74.07
°
β angle
74.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Re2Pb
Pb
1.00 · 20.0%
Re
2.00 · 40.0%
Rb
2.00 · 40.0%

Energy & Stability

Energy above hull
1.8601
eV/atom
Formation energy
1.7694
eV/atom
Corrected total energy
-21.6927
eV
Raw total energy
-21.6927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
4.4873
Total magnetisation
1.6547
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Rb Re RbPb

Computed at

2023-03-26 15:56:00.691307

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: agm002940965).

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 agm002940965
data_agm002940965
_cell_length_a     4.57863
_cell_length_b     4.57863
_cell_length_c     8.33969
_cell_angle_alpha  74.06728
_cell_angle_beta   74.06728
_cell_angle_gamma  90.00000
_cell_volume       161.11998
_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 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.43032 0.43032 0.13935 1.00000
  Re2 Re 0.56968 0.56968 0.86065 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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