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H6Ru2Pb

Alexandria ALEX

Alex-ID: agm007289748 · Space group: C2/m (#12)

Basic Information

Formula
H6Ru2Pb
Alex-ID
agm007289748
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.38
ų
Cell a
5.1037
Å
Cell b
5.1037
Å
Cell c
4.9550
Å
α angle
81.90
°
β angle
98.10
°
γ angle
48.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6Ru2Pb
H
6.00 · 66.7%
Ru
2.00 · 22.2%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
0.1090
eV/atom
Corrected total energy
-40.7174
eV
Raw total energy
-40.7174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0870
eV
DOS at Fermi level
1.5171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_690_spg12

Decomposition

Ru H6Pb

Computed at

2025-05-27 04:52:19

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: agm007289748).

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 agm007289748
data_agm007289748
_cell_length_a     5.10375
_cell_length_b     5.10375
_cell_length_c     4.95501
_cell_angle_alpha  81.89586
_cell_angle_beta   98.10414
_cell_angle_gamma  48.85900
_cell_volume       91.38002
_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 0.41756 0.09352 0.78901 1.00000
  H2 H 0.09352 0.41756 0.21099 1.00000
  H3 H 0.58244 0.90648 0.21099 1.00000
  H4 H 0.90648 0.58244 0.78901 1.00000
  H5 H 0.31083 0.68917 0.06480 1.00000
  H6 H 0.68917 0.31083 0.93520 1.00000
  Ru1 Ru 0.86003 0.86003 0.00000 1.00000
  Ru2 Ru 0.13997 0.13997 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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