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H8Pd2RhPb

Alexandria ALEX

Alex-ID: agm007180552 · Space group: P-1 (#2)

Basic Information

Formula
H8Pd2RhPb
Alex-ID
agm007180552
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.23
ų
Cell a
5.0130
Å
Cell b
5.0167
Å
Cell c
7.1760
Å
α angle
68.41
°
β angle
68.32
°
γ angle
43.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Pd2RhPb
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Rh
1.00 · 8.3%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-47.3209
eV
Raw total energy
-47.3209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

H6Pb H4Pd H2Pd3Pb H8Rh3

Computed at

2025-05-28 05:47:23

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: agm007180552).

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 agm007180552
data_agm007180552
_cell_length_a     5.01295
_cell_length_b     5.01672
_cell_length_c     7.17602
_cell_angle_alpha  68.40575
_cell_angle_beta   68.32163
_cell_angle_gamma  43.10985
_cell_volume       113.22525
_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 0.22126 0.22543 0.40767 1.00000
  H2 H 0.45449 0.40610 0.09730 1.00000
  H3 H 0.77874 0.77457 0.59233 1.00000
  H4 H 0.79317 0.78246 0.09884 1.00000
  H5 H 0.20683 0.21754 0.90116 1.00000
  H6 H 0.02429 0.02239 0.22958 1.00000
  H7 H 0.97571 0.97761 0.77042 1.00000
  H8 H 0.54551 0.59390 0.90270 1.00000
  Pd1 Pd 0.23330 0.22369 0.17542 1.00000
  Pd2 Pd 0.76670 0.77631 0.82458 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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