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H4Ru2Pb

Alexandria ALEX

Alex-ID: agm006563281 · Space group: Fd-3m (#227)

Basic Information

Formula
H4Ru2Pb
Alex-ID
agm006563281
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
144.22
ų
Cell a
5.8915
Å
Cell b
5.8915
Å
Cell c
5.8915
Å
α angle
120.17
°
β angle
120.17
°
γ angle
89.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Ru2Pb
H
8.00 · 57.1%
Ru
4.00 · 28.6%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2254
eV/atom
Formation energy
0.1920
eV/atom
Corrected total energy
-67.7493
eV
Raw total energy
-67.7493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
6.6857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2606_spg43

Decomposition

Pb Ru H6Pb

Computed at

2024-02-27 19:43:13.419535

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: agm006563281).

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 agm006563281
data_agm006563281
_cell_length_a     5.89145
_cell_length_b     5.89145
_cell_length_c     5.89145
_cell_angle_alpha  120.17194
_cell_angle_beta   120.17194
_cell_angle_gamma  89.70244
_cell_volume       144.21682
_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
  H1 H 0.59267 0.40879 0.18388 1.00000
  H2 H 0.15733 0.84121 0.31612 1.00000
  H3 H 0.59121 0.40733 0.81612 1.00000
  H4 H 0.59121 0.77509 0.18388 1.00000
  H5 H 0.22491 0.40879 0.81612 1.00000
  H6 H 0.15879 0.84267 0.68388 1.00000
  H7 H 0.15879 0.47491 0.31612 1.00000
  H8 H 0.52509 0.84121 0.68388 1.00000
  Ru1 Ru 0.37500 0.62500 0.75000 1.00000
  Ru2 Ru 0.37500 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.12500 0.75000 1.00000
  Ru4 Ru 0.87500 0.62500 0.25000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
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