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H4PdRh2Pb

Alexandria ALEX

Alex-ID: agm007120290 · Space group: C2 (#5)

Basic Information

Formula
H4PdRh2Pb
Alex-ID
agm007120290
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
90.81
ų
Cell a
5.4565
Å
Cell b
5.4565
Å
Cell c
4.7354
Å
α angle
88.70
°
β angle
88.70
°
γ angle
139.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4PdRh2Pb
H
4.00 · 50.0%
Pd
1.00 · 12.5%
Rh
2.00 · 25.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-36.4352
eV
Raw total energy
-36.4352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
3.4270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1319_spg5

Decomposition

HPd2RhPb H2RhPb HRh3Pb H8Rh3

Computed at

2024-03-26 03:45:17.759031

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: agm007120290).

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 agm007120290
data_agm007120290
_cell_length_a     5.45651
_cell_length_b     5.45651
_cell_length_c     4.73540
_cell_angle_alpha  88.69595
_cell_angle_beta   88.69595
_cell_angle_gamma  139.79783
_cell_volume       90.80701
_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 0.96748 0.57802 0.34689 1.00000
  H2 H 0.40799 0.14085 0.22114 1.00000
  H3 H 0.85915 0.59201 0.77886 1.00000
  H4 H 0.42198 0.03252 0.65311 1.00000
  Pd1 Pd 0.35696 0.64304 0.50000 1.00000
  Rh1 Rh 0.21778 0.78222 0.00000 1.00000
  Rh2 Rh 0.06985 0.93015 0.50000 1.00000
  Pb1 Pb 0.92061 0.07939 0.00000 1.00000
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