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CdH4Pd

Alexandria ALEX

Alex-ID: agm007482370 · Space group: P-1 (#2)

Basic Information

Formula
CdH4Pd
Alex-ID
agm007482370
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
133.08
ų
Cell a
5.4621
Å
Cell b
5.1058
Å
Cell c
6.6834
Å
α angle
48.98
°
β angle
74.07
°
γ angle
72.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH4Pd
Cd
2.00 · 16.7%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1582
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-37.8699
eV
Raw total energy
-37.8699
eV

Electronic Structure

Indirect band gap
0.0449
eV
Direct band gap
0.4925
eV
DOS at Fermi level
0.3894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_221_spg11

Decomposition

H2 CdPd

Computed at

2025-05-26 23:18:59

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: agm007482370).

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 agm007482370
data_agm007482370
_cell_length_a     5.46213
_cell_length_b     5.10583
_cell_length_c     6.68344
_cell_angle_alpha  48.98025
_cell_angle_beta   74.06663
_cell_angle_gamma  72.00674
_cell_volume       133.08133
_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 0.94072 0.94027 0.35095 1.00000
  Cd2 Cd 0.05927 0.05957 0.73234 1.00000
  H1 H 0.29884 0.52189 0.47413 1.00000
  H2 H 0.16238 0.21144 0.35060 1.00000
  H3 H 0.70113 0.47806 0.60923 1.00000
  H4 H 0.83753 0.78870 0.73267 1.00000
  H5 H 0.34366 0.64239 0.90265 1.00000
  H6 H 0.65640 0.35766 0.18067 1.00000
  H7 H 0.56396 0.08116 0.00983 1.00000
  H8 H 0.43607 0.91882 0.07363 1.00000
  Pd1 Pd 0.69314 0.42978 0.87923 1.00000
  Pd2 Pd 0.30689 0.57025 0.20409 1.00000
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