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Na2H4Pd5

Alexandria ALEX

Alex-ID: agm003365751 · Space group: Fmmm (#69)

Basic Information

Formula
Na2H4Pd5
Alex-ID
agm003365751
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
143.06
ų
Cell a
5.4721
Å
Cell b
5.5149
Å
Cell c
6.1071
Å
α angle
77.16
°
β angle
63.38
°
γ angle
60.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2H4Pd5
Na
2.00 · 18.2%
H
4.00 · 36.4%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.1802
eV/atom
Corrected total energy
-43.5432
eV
Raw total energy
-43.5432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
3.6483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_382_spg69

Decomposition

Na2H3Pd2 NaH2Pd3 NaH3Pd

Computed at

2022-02-05 04:58:11.009849

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: agm003365751).

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 agm003365751
data_agm003365751
_cell_length_a     5.47209
_cell_length_b     5.51492
_cell_length_c     6.10706
_cell_angle_alpha  77.15778
_cell_angle_beta   63.38371
_cell_angle_gamma  60.25657
_cell_volume       143.06132
_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 0.85225 1.00000 0.29551 1.00000
  Na2 Na 0.14775 0.00000 0.70449 1.00000
  H1 H 0.39359 0.47282 0.73999 1.00000
  H2 H 0.60641 0.52718 0.26001 1.00000
  H3 H 0.13359 0.47282 0.26001 1.00000
  H4 H 0.86641 0.52718 0.73999 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.25000 0.50000 0.50000 1.00000
  Pd5 Pd 0.75000 0.50000 0.50000 1.00000
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