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H6Pd2Rh2Pb

Alexandria ALEX

Alex-ID: agm007540596 · Space group: C2/m (#12)

Basic Information

Formula
H6Pd2Rh2Pb
Alex-ID
agm007540596
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.57
ų
Cell a
4.7625
Å
Cell b
4.7625
Å
Cell c
5.2802
Å
α angle
98.17
°
β angle
98.17
°
γ angle
69.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6Pd2Rh2Pb
H
6.00 · 54.5%
Pd
2.00 · 18.2%
Rh
2.00 · 18.2%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.0783
eV/atom
Corrected total energy
-49.0964
eV
Raw total energy
-49.0964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
3.8595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_256_spg12

Decomposition

HPd2RhPb H2RhPb H2Pd3Pb H8Rh3

Computed at

2024-03-15 23:24:03.156207

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: agm007540596).

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 agm007540596
data_agm007540596
_cell_length_a     4.76251
_cell_length_b     4.76251
_cell_length_c     5.28016
_cell_angle_alpha  98.16840
_cell_angle_beta   98.16840
_cell_angle_gamma  69.62389
_cell_volume       110.57450
_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 0.33492 0.96769 0.55751 1.00000
  H2 H 0.03231 0.66508 0.44249 1.00000
  H3 H 0.11572 0.11572 0.18328 1.00000
  H4 H 0.96769 0.33492 0.55751 1.00000
  H5 H 0.88428 0.88428 0.81672 1.00000
  H6 H 0.66508 0.03231 0.44249 1.00000
  Pd1 Pd 0.13069 0.13069 0.84672 1.00000
  Pd2 Pd 0.86931 0.86931 0.15328 1.00000
  Rh1 Rh 0.69736 0.69736 0.58829 1.00000
  Rh2 Rh 0.30264 0.30264 0.41171 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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