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Cd2H7Pd3

Alexandria ALEX

Alex-ID: agm101536742 · Space group: P1 (#1)

Basic Information

Formula
Cd2H7Pd3
Alex-ID
agm101536742
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.38
ų
Cell a
3.8199
Å
Cell b
5.0314
Å
Cell c
7.4860
Å
α angle
77.33
°
β angle
77.38
°
γ angle
65.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2H7Pd3
Cd
2.00 · 16.7%
H
7.00 · 58.3%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.0342
eV/atom
Corrected total energy
-40.5148
eV
Raw total energy
-40.5148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_880_spg1

Decomposition

H4Pd H2 CdPd

Computed at

2025-05-16 12:29:53

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: agm101536742).

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 agm101536742
data_agm101536742
_cell_length_a     3.81993
_cell_length_b     5.03137
_cell_length_c     7.48597
_cell_angle_alpha  77.33392
_cell_angle_beta   77.37887
_cell_angle_gamma  65.47216
_cell_volume       126.38367
_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 0.08518 0.34646 0.16294 1.00000
  Cd2 Cd 0.59903 0.60478 0.86466 1.00000
  H1 H 0.76284 0.44060 0.43120 1.00000
  H2 H 0.53201 0.09688 0.57818 1.00000
  H3 H 0.01475 0.89211 0.81149 1.00000
  H4 H 0.98145 0.50223 0.62443 1.00000
  H5 H 0.20027 0.85762 0.47984 1.00000
  H6 H 0.62892 0.09489 0.24631 1.00000
  H7 H 0.09624 0.73240 0.21912 1.00000
  Pd1 Pd 0.85846 0.97581 0.03581 1.00000
  Pd2 Pd 0.96947 0.16539 0.60585 1.00000
  Pd3 Pd 0.77138 0.79083 0.44017 1.00000
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