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NaCd(H3Pd)2

Alexandria ALEX

Alex-ID: agm082465645 · Space group: P-1 (#2)

Basic Information

Formula
NaCd(H3Pd)2
Alex-ID
agm082465645
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
102.93
ų
Cell a
5.1509
Å
Cell b
5.7044
Å
Cell c
5.0439
Å
α angle
120.79
°
β angle
125.68
°
γ angle
68.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd(H3Pd)2
Na
1.00 · 10.0%
Cd
1.00 · 10.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
-0.0973
eV/atom
Corrected total energy
-33.0394
eV
Raw total energy
-33.0394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_834_spg1

Decomposition

NaH3Pd CdPd H2

Computed at

2025-05-27 03:54:58

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: agm082465645).

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 agm082465645
data_agm082465645
_cell_length_a     5.15087
_cell_length_b     5.70441
_cell_length_c     5.04389
_cell_angle_alpha  120.78807
_cell_angle_beta   125.67699
_cell_angle_gamma  68.52030
_cell_volume       102.93412
_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
  Na1 Na 0.99981 0.04981 0.99958 1.00000
  Cd1 Cd 0.50080 0.55058 0.00063 1.00000
  H1 H 0.00231 0.54896 0.50133 1.00000
  H2 H 0.99939 0.04959 0.49918 1.00000
  H3 H 0.39872 0.37822 0.25943 1.00000
  H4 H 0.60073 0.72129 0.73889 1.00000
  H5 H 0.45888 0.00374 0.50056 1.00000
  H6 H 0.54003 0.09832 0.50190 1.00000
  Pd1 Pd 0.17797 0.68456 0.39665 1.00000
  Pd2 Pd 0.82138 0.41493 0.60185 1.00000
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