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RbReH6Pb

Alexandria ALEX

Alex-ID: agm007659937 · Space group: C2 (#5)

Basic Information

Formula
RbReH6Pb
Alex-ID
agm007659937
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
130.79
ų
Cell a
4.9977
Å
Cell b
4.9977
Å
Cell c
6.2419
Å
α angle
85.99
°
β angle
85.99
°
γ angle
122.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbReH6Pb
Rb
1.00 · 11.1%
Re
1.00 · 11.1%
H
6.00 · 66.7%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1517
eV/atom
Formation energy
-0.1030
eV/atom
Corrected total energy
-37.4893
eV
Raw total energy
-37.4893
eV

Electronic Structure

Indirect band gap
1.0024
eV
Direct band gap
1.0024
eV
DOS at Fermi level
-0.0037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_125_spg5

Decomposition

Re8H Rb2ReH9 Pb H6Pb

Computed at

2024-02-08 01:17:39

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: agm007659937).

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 agm007659937
data_agm007659937
_cell_length_a     4.99771
_cell_length_b     4.99771
_cell_length_c     6.24192
_cell_angle_alpha  85.98643
_cell_angle_beta   85.98643
_cell_angle_gamma  122.02648
_cell_volume       130.79072
_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
  Rb1 Rb 0.02167 0.97833 0.50000 1.00000
  Re1 Re 0.67232 0.32768 0.00000 1.00000
  H1 H 0.91517 0.32185 0.79101 1.00000
  H2 H 0.67815 0.08483 0.20899 1.00000
  H3 H 0.28578 0.10771 0.10363 1.00000
  H4 H 0.71056 0.51372 0.22766 1.00000
  H5 H 0.89229 0.71422 0.89637 1.00000
  H6 H 0.48628 0.28944 0.77234 1.00000
  Pb1 Pb 0.34666 0.65334 0.00000 1.00000
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