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RePb3

Alexandria ALEX

Alex-ID: agm005498563 · Space group: Cmcm (#63)

Basic Information

Formula
RePb3
Alex-ID
agm005498563
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
228.32
ų
Cell a
7.9846
Å
Cell b
7.9846
Å
Cell c
4.8441
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RePb3
Re
2.00 · 25.0%
Pb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.7426
eV/atom
Formation energy
0.7426
eV/atom
Corrected total energy
-41.2054
eV
Raw total energy
-41.2054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1003_spg63

Decomposition

Pb Re

Computed at

2023-03-19 03:32:10.215817

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: agm005498563).

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 agm005498563
data_agm005498563
_cell_length_a     7.98461
_cell_length_b     7.98461
_cell_length_c     4.84411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.32907
_cell_volume       228.31605
_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 0.48157 0.51843 0.75000 1.00000
  Re2 Re 0.51843 0.48157 0.25000 1.00000
  Pb1 Pb 0.93202 0.06798 0.25000 1.00000
  Pb2 Pb 0.06798 0.93202 0.75000 1.00000
  Pb3 Pb 0.42647 0.07481 0.25000 1.00000
  Pb4 Pb 0.57353 0.92519 0.75000 1.00000
  Pb5 Pb 0.92519 0.57353 0.25000 1.00000
  Pb6 Pb 0.07481 0.42647 0.75000 1.00000
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