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CdHPd4

Alexandria ALEX

Alex-ID: agm005804382 · Space group: C2/c (#15)

Basic Information

Formula
CdHPd4
Alex-ID
agm005804382
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
169.81
ų
Cell a
4.9529
Å
Cell b
4.8631
Å
Cell c
7.4900
Å
α angle
86.07
°
β angle
70.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHPd4
Cd
2.00 · 16.7%
H
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.1735
eV/atom
Corrected total energy
-51.9515
eV
Raw total energy
-51.9515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0870
eV
DOS at Fermi level
4.0545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1265_spg15

Decomposition

CdHPd3 Pd

Computed at

2023-07-10 11:57:52.538241

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: agm005804382).

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 agm005804382
data_agm005804382
_cell_length_a     4.95294
_cell_length_b     4.86313
_cell_length_c     7.48997
_cell_angle_alpha  86.07217
_cell_angle_beta   70.68871
_cell_angle_gamma  89.99907
_cell_volume       169.80986
_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 0.82171 0.25000 0.99999 1.00000
  Cd2 Cd 0.17829 0.75000 0.00001 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.55946 0.73120 0.20366 1.00000
  Pd2 Pd 0.76315 0.76878 0.79636 1.00000
  Pd3 Pd 0.44054 0.26880 0.79634 1.00000
  Pd4 Pd 0.23685 0.23122 0.20364 1.00000
  Pd5 Pd 0.95337 0.71883 0.39332 1.00000
  Pd6 Pd 0.34674 0.78117 0.60671 1.00000
  Pd7 Pd 0.04663 0.28117 0.60668 1.00000
  Pd8 Pd 0.65326 0.21883 0.39329 1.00000
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