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CdH6Pd2Pb

Alexandria ALEX

Alex-ID: agm007706783 · Space group: P-1 (#2)

Basic Information

Formula
CdH6Pd2Pb
Alex-ID
agm007706783
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
236.84
ų
Cell a
4.6101
Å
Cell b
6.9193
Å
Cell c
7.7269
Å
α angle
103.90
°
β angle
90.33
°
γ angle
97.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH6Pd2Pb
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1756
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-68.5370
eV
Raw total energy
-68.5370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1435
eV
DOS at Fermi level
2.6552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1030_spg15

Decomposition

Cd(HPd)2 H6Pb H2Pd3Pb CdPd

Computed at

2025-05-27 20:25:50

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: agm007706783).

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 agm007706783
data_agm007706783
_cell_length_a     4.61015
_cell_length_b     6.91928
_cell_length_c     7.72685
_cell_angle_alpha  103.89946
_cell_angle_beta   90.33440
_cell_angle_gamma  97.83081
_cell_volume       236.83894
_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
  Cd1 Cd 0.62686 0.72965 0.48360 1.00000
  Cd2 Cd 0.37314 0.27035 0.51640 1.00000
  H1 H 0.71584 0.56369 0.04659 1.00000
  H2 H 0.58128 0.99517 0.34008 1.00000
  H3 H 0.28416 0.43631 0.95341 1.00000
  H4 H 0.41872 0.00483 0.65992 1.00000
  H5 H 0.89494 0.70011 0.81146 1.00000
  H6 H 0.68976 0.39819 0.32521 1.00000
  H7 H 0.10506 0.29989 0.18854 1.00000
  H8 H 0.31024 0.60181 0.67479 1.00000
  H9 H 0.67989 0.36501 0.72042 1.00000
  H10 H 0.96752 0.19303 0.49598 1.00000
  H11 H 0.32011 0.63499 0.27958 1.00000
  H12 H 0.03248 0.80697 0.50402 1.00000
  Pd1 Pd 0.16111 0.83883 0.72017 1.00000
  Pd2 Pd 0.45087 0.42823 0.15820 1.00000
  Pd3 Pd 0.83889 0.16117 0.27983 1.00000
  Pd4 Pd 0.54913 0.57177 0.84180 1.00000
  Pb1 Pb 0.76609 0.13100 0.89107 1.00000
  Pb2 Pb 0.23391 0.86900 0.10893 1.00000
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