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Na2H7Pd

Alexandria ALEX

Alex-ID: agm007299362 · Space group: C2/c (#15)

Basic Information

Formula
Na2H7Pd
Alex-ID
agm007299362
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
192.23
ų
Cell a
5.2649
Å
Cell b
5.2649
Å
Cell c
9.3111
Å
α angle
68.45
°
β angle
68.45
°
γ angle
54.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2H7Pd
Na
4.00 · 20.0%
H
14.00 · 70.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2003
eV/atom
Formation energy
-0.0505
eV/atom
Corrected total energy
-62.0281
eV
Raw total energy
-62.0281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_280_spg15

Decomposition

Na2H6Pd NaH7 NaH3Pd

Computed at

2024-08-14 06:36:47.605109

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: agm007299362).

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 agm007299362
data_agm007299362
_cell_length_a     5.26493
_cell_length_b     5.26493
_cell_length_c     9.31114
_cell_angle_alpha  68.44826
_cell_angle_beta   68.44826
_cell_angle_gamma  54.90273
_cell_volume       192.22921
_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 0.37078 0.90919 0.88918 1.00000
  Na2 Na 0.90919 0.37078 0.38918 1.00000
  Na3 Na 0.09081 0.62922 0.61082 1.00000
  Na4 Na 0.62922 0.09081 0.11082 1.00000
  H1 H 0.64671 0.13738 0.64170 1.00000
  H2 H 0.13738 0.64671 0.14170 1.00000
  H3 H 0.43793 0.34294 0.36113 1.00000
  H4 H 0.88495 0.88329 0.86553 1.00000
  H5 H 0.40190 0.59810 0.75000 1.00000
  H6 H 0.34294 0.43793 0.86113 1.00000
  H7 H 0.11671 0.11505 0.63447 1.00000
  H8 H 0.88329 0.88495 0.36553 1.00000
  H9 H 0.65706 0.56207 0.13887 1.00000
  H10 H 0.59810 0.40190 0.25000 1.00000
  H11 H 0.11505 0.11671 0.13447 1.00000
  H12 H 0.56207 0.65706 0.63887 1.00000
  H13 H 0.86262 0.35329 0.85830 1.00000
  H14 H 0.35329 0.86262 0.35830 1.00000
  Pd1 Pd 0.74895 0.25105 0.75000 1.00000
  Pd2 Pd 0.25105 0.74895 0.25000 1.00000
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