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Re3Pb2

Alexandria ALEX

Alex-ID: agm005408007 · Space group: R-3m (#166)

Basic Information

Formula
Re3Pb2
Alex-ID
agm005408007
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
94.37
ų
Cell a
12.1446
Å
Cell b
12.1446
Å
Cell c
12.1446
Å
α angle
14.24
°
β angle
14.24
°
γ angle
14.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3Pb2
Re
3.00 · 60.0%
Pb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.9800
eV/atom
Formation energy
0.9800
eV/atom
Corrected total energy
-39.8608
eV
Raw total energy
-39.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0875
Total magnetisation
0.2366
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Pb Re

Computed at

2023-03-17 20:23:13.748790

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: agm005408007).

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 agm005408007
data_agm005408007
_cell_length_a     12.14456
_cell_length_b     12.14456
_cell_length_c     12.14456
_cell_angle_alpha  14.24225
_cell_angle_beta   14.24225
_cell_angle_gamma  14.24225
_cell_volume       94.37458
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.80623 0.80623 0.80623 1.00000
  Re3 Re 0.19377 0.19377 0.19377 1.00000
  Pb1 Pb 0.40079 0.40079 0.40079 1.00000
  Pb2 Pb 0.59921 0.59921 0.59921 1.00000
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