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H8Pd2Rh3Pb

Alexandria ALEX

Alex-ID: agm006705991 · Space group: P1 (#1)

Basic Information

Formula
H8Pd2Rh3Pb
Alex-ID
agm006705991
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
141.25
ų
Cell a
5.7665
Å
Cell b
5.6403
Å
Cell c
5.9026
Å
α angle
76.10
°
β angle
58.79
°
γ angle
59.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Pd2Rh3Pb
H
8.00 · 57.1%
Pd
2.00 · 14.3%
Rh
3.00 · 21.4%
Pb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.0871
eV/atom
Corrected total energy
-63.2849
eV
Raw total energy
-63.2849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_533_spg1

Decomposition

HPd2RhPb H2RhPb H2Pd3Pb H8Rh3

Computed at

2024-02-25 04:02:43

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: agm006705991).

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 agm006705991
data_agm006705991
_cell_length_a     5.76651
_cell_length_b     5.64029
_cell_length_c     5.90259
_cell_angle_alpha  76.09842
_cell_angle_beta   58.79222
_cell_angle_gamma  59.39078
_cell_volume       141.24770
_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 0.55104 0.66137 0.14485 1.00000
  H2 H 0.35494 0.35828 0.84229 1.00000
  H3 H 0.11713 0.27192 0.71424 1.00000
  H4 H 0.92172 0.75607 0.80039 1.00000
  H5 H 0.48038 0.76021 0.73767 1.00000
  H6 H 0.61570 0.14984 0.03652 1.00000
  H7 H 0.81111 0.66425 0.27321 1.00000
  H8 H 0.31670 0.39091 0.32954 1.00000
  Pd1 Pd 0.05497 0.97737 0.83290 1.00000
  Pd2 Pd 0.91599 0.50622 0.52517 1.00000
  Rh1 Rh 0.95108 0.47526 0.00831 1.00000
  Rh2 Rh 0.42976 0.50616 0.02507 1.00000
  Rh3 Rh 0.52167 0.98608 0.88692 1.00000
  Pb1 Pb 0.94315 0.04338 0.36488 1.00000
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