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Na2H3Pd

Alexandria ALEX

Alex-ID: agm005754087 · Space group: Immm (#71)

Basic Information

Formula
Na2H3Pd
Alex-ID
agm005754087
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.71
ų
Cell a
3.6963
Å
Cell b
6.1659
Å
Cell c
7.1700
Å
α angle
106.65
°
β angle
90.00
°
γ angle
107.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2H3Pd
Na
4.00 · 33.3%
H
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.3192
eV/atom
Corrected total energy
-38.9306
eV
Raw total energy
-38.9306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0648
eV
DOS at Fermi level
2.1568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1350_spg71

Decomposition

Na2H4Pd Na2H2Pd

Computed at

2023-07-10 18:22:44.075426

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: agm005754087).

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 agm005754087
data_agm005754087
_cell_length_a     3.69629
_cell_length_b     6.16592
_cell_length_c     7.17000
_cell_angle_alpha  106.65394
_cell_angle_beta   90.00287
_cell_angle_gamma  107.42738
_cell_volume       148.70999
_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 0.35869 0.71735 0.42984 1.00000
  Na2 Na 0.35868 0.71734 0.92987 1.00000
  Na3 Na 0.64132 0.28266 0.07013 1.00000
  Na4 Na 0.64131 0.28265 0.57016 1.00000
  H1 H 0.49998 0.99996 0.74999 1.00000
  H2 H 0.50002 0.00004 0.25001 1.00000
  H3 H 0.84801 0.69594 0.67444 1.00000
  H4 H 0.15197 0.30403 0.82557 1.00000
  H5 H 0.84803 0.69597 0.17443 1.00000
  H6 H 0.15199 0.30406 0.32556 1.00000
  Pd1 Pd 0.99999 0.99999 0.24997 1.00000
  Pd2 Pd 0.00001 0.00001 0.75003 1.00000
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