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NaH8Pd5

Alexandria ALEX

Alex-ID: agm006115531 · Space group: P2/m (#10)

Basic Information

Formula
NaH8Pd5
Alex-ID
agm006115531
Elements
3
Sites
14
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
125.77
ų
Cell a
2.9663
Å
Cell b
6.2702
Å
Cell c
7.6865
Å
α angle
93.00
°
β angle
90.02
°
γ angle
61.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH8Pd5
Na
1.00 · 7.1%
H
8.00 · 57.1%
Pd
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.1651
eV/atom
Corrected total energy
-55.5127
eV
Raw total energy
-55.5126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0674
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C8_101_spg10

Decomposition

H4Pd HPd NaH3Pd

Computed at

2023-07-11 11:51:14.837097

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: agm006115531).

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 agm006115531
data_agm006115531
_cell_length_a     2.96630
_cell_length_b     6.27023
_cell_length_c     7.68650
_cell_angle_alpha  93.00369
_cell_angle_beta   90.01652
_cell_angle_gamma  61.80068
_cell_volume       125.77405
_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 0.50002 0.50000 0.99999 1.00000
  H1 H 0.30955 0.19049 0.45400 1.00000
  H2 H 0.69045 0.80952 0.54600 1.00000
  H3 H 0.01117 0.48937 0.27996 1.00000
  H4 H 0.98886 0.51062 0.72003 1.00000
  H5 H 0.67122 0.82868 0.06922 1.00000
  H6 H 0.32874 0.17133 0.93078 1.00000
  H7 H 0.01478 0.98433 0.75175 1.00000
  H8 H 0.98522 0.01566 0.24826 1.00000
  Pd1 Pd 0.32161 0.67819 0.64003 1.00000
  Pd2 Pd 0.67841 0.32181 0.35995 1.00000
  Pd3 Pd 0.31862 0.18084 0.69260 1.00000
  Pd4 Pd 0.68138 0.81915 0.30739 1.00000
  Pd5 Pd 0.99997 0.00001 0.00001 1.00000
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