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CdH4Pd

Alexandria ALEX

Alex-ID: agm007447053 · Space group: P1 (#1)

Basic Information

Formula
CdH4Pd
Alex-ID
agm007447053
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
124.44
ų
Cell a
5.0667
Å
Cell b
4.9495
Å
Cell c
5.4915
Å
α angle
110.37
°
β angle
86.57
°
γ angle
105.31
°

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
0.1535
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-37.9264
eV
Raw total energy
-37.9264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4691
eV
DOS at Fermi level
1.1401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_57_spg2

Decomposition

H2 CdPd

Computed at

2025-04-29 17:06:25

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: agm007447053).

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 agm007447053
data_agm007447053
_cell_length_a     5.06672
_cell_length_b     4.94945
_cell_length_c     5.49147
_cell_angle_alpha  110.36620
_cell_angle_beta   86.57428
_cell_angle_gamma  105.30852
_cell_volume       124.44397
_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 0.97492 0.95375 0.26934 1.00000
  Cd2 Cd 0.48771 0.15893 0.85014 1.00000
  H1 H 0.19887 0.35305 0.90063 1.00000
  H2 H 0.07608 0.66174 0.46665 1.00000
  H3 H 0.35703 0.26339 0.41345 1.00000
  H4 H 0.64925 0.60772 0.18848 1.00000
  H5 H 0.56886 0.72070 0.63736 1.00000
  H6 H 0.85064 0.34721 0.64407 1.00000
  H7 H 0.16862 0.81811 0.93491 1.00000
  H8 H 0.74802 0.14502 0.12173 1.00000
  Pd1 Pd 0.70898 0.44689 0.39779 1.00000
  Pd2 Pd 0.21102 0.52346 0.67545 1.00000
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