Navigation

HEAS Data Platform · Materials Science Database

RePb8

Alexandria ALEX

Alex-ID: agm005504769 · Space group: I4/mmm (#139)

Basic Information

Formula
RePb8
Alex-ID
agm005504769
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
257.56
ų
Cell a
7.6431
Å
Cell b
7.6431
Å
Cell c
7.6431
Å
α angle
95.94
°
β angle
95.94
°
γ angle
142.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RePb8
Re
1.00 · 11.1%
Pb
8.00 · 88.9%

Energy & Stability

Energy above hull
0.3748
eV/atom
Formation energy
0.3748
eV/atom
Corrected total energy
-38.7418
eV
Raw total energy
-38.7418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6843
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB8_32_spg139

Decomposition

Pb Re

Computed at

2023-03-19 14:49:57.590038

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: agm005504769).

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 agm005504769
data_agm005504769
_cell_length_a     7.64310
_cell_length_b     7.64310
_cell_length_c     7.64310
_cell_angle_alpha  95.94144
_cell_angle_beta   95.94144
_cell_angle_gamma  142.46451
_cell_volume       257.56021
_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
  Pb1 Pb 0.65365 0.34635 0.00000 1.00000
  Pb2 Pb 0.34635 0.65365 0.00000 1.00000
  Pb3 Pb 0.00000 0.69355 0.69355 1.00000
  Pb4 Pb 0.34635 0.34635 0.69271 1.00000
  Pb5 Pb 0.69355 0.00000 0.69355 1.00000
  Pb6 Pb 0.65365 0.65365 0.30729 1.00000
  Pb7 Pb 0.00000 0.30645 0.30645 1.00000
  Pb8 Pb 0.30645 0.00000 0.30645 1.00000
Get direct link