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RePb3

Alexandria ALEX

Alex-ID: agm005488666 · Space group: P6_3/mmc (#194)

Basic Information

Formula
RePb3
Alex-ID
agm005488666
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
204.68
ų
Cell a
6.7508
Å
Cell b
6.7508
Å
Cell c
5.1860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.9983
eV/atom
Formation energy
0.9983
eV/atom
Corrected total energy
-39.1597
eV
Raw total energy
-39.1597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.9629
Total magnetisation
3.4000
μB

Additional Information

Prototype ID

AB3_1048_spg63

Decomposition

Pb Re

Computed at

2023-03-19 03:23:25.575745

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: agm005488666).

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 agm005488666
data_agm005488666
_cell_length_a     6.75076
_cell_length_b     6.75076
_cell_length_c     5.18602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       204.67731
_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 0.33333 0.66667 0.25000 1.00000
  Re2 Re 0.66667 0.33333 0.75000 1.00000
  Pb1 Pb 0.82230 0.64460 0.25000 1.00000
  Pb2 Pb 0.35540 0.17770 0.25000 1.00000
  Pb3 Pb 0.82230 0.17770 0.25000 1.00000
  Pb4 Pb 0.17770 0.35540 0.75000 1.00000
  Pb5 Pb 0.64460 0.82230 0.75000 1.00000
  Pb6 Pb 0.17770 0.82230 0.75000 1.00000
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