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H2Ru8Pb3

Alexandria ALEX

Alex-ID: agm006355273 · Space group: R-3m (#166)

Basic Information

Formula
H2Ru8Pb3
Alex-ID
agm006355273
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.97
ų
Cell a
8.6642
Å
Cell b
8.6642
Å
Cell c
8.6642
Å
α angle
36.00
°
β angle
36.00
°
γ angle
36.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Ru8Pb3
H
2.00 · 15.4%
Ru
8.00 · 61.5%
Pb
3.00 · 23.1%

Energy & Stability

Energy above hull
0.7065
eV/atom
Formation energy
0.6975
eV/atom
Corrected total energy
-82.7440
eV
Raw total energy
-82.7440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8816
Total magnetisation
2.4592
μB

Additional Information

Prototype ID

A2B3C8_105_spg1

Decomposition

Pb Ru H6Pb

Computed at

2024-06-24 12:12:02.256895

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: agm006355273).

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 agm006355273
data_agm006355273
_cell_length_a     8.66419
_cell_length_b     8.66419
_cell_length_c     8.66419
_cell_angle_alpha  35.99878
_cell_angle_beta   35.99878
_cell_angle_gamma  35.99878
_cell_volume       200.97431
_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 0.62601 0.62601 0.62601 1.00000
  H2 H 0.37399 0.37399 0.37399 1.00000
  Ru1 Ru 0.70027 0.70027 0.70027 1.00000
  Ru2 Ru 0.29973 0.29973 0.29973 1.00000
  Ru3 Ru 0.73979 0.73979 0.25705 1.00000
  Ru4 Ru 0.73979 0.25705 0.73979 1.00000
  Ru5 Ru 0.25705 0.73979 0.73979 1.00000
  Ru6 Ru 0.26021 0.74295 0.26021 1.00000
  Ru7 Ru 0.26021 0.26021 0.74295 1.00000
  Ru8 Ru 0.74295 0.26021 0.26021 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.81232 0.81232 0.81232 1.00000
  Pb3 Pb 0.18768 0.18768 0.18768 1.00000
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