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NaAlH6Pd

Alexandria ALEX

Alex-ID: agm006997237 · Space group: P1 (#1)

Basic Information

Formula
NaAlH6Pd
Alex-ID
agm006997237
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.68
ų
Cell a
4.5275
Å
Cell b
4.9630
Å
Cell c
5.5259
Å
α angle
88.67
°
β angle
113.53
°
γ angle
115.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAlH6Pd
Na
1.00 · 11.1%
Al
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.1687
eV/atom
Corrected total energy
-31.2140
eV
Raw total energy
-31.2140
eV

Electronic Structure

Indirect band gap
1.4523
eV
Direct band gap
2.2493
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_153_spg1

Decomposition

Na2H4Pd Na3AlH6 NaH7 AlPd

Computed at

2024-01-28 03:13:51.621880

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: agm006997237).

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 agm006997237
data_agm006997237
_cell_length_a     4.52752
_cell_length_b     4.96295
_cell_length_c     5.52585
_cell_angle_alpha  88.66733
_cell_angle_beta   113.52598
_cell_angle_gamma  115.90088
_cell_volume       100.67561
_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 0.07538 0.70420 0.81132 1.00000
  Al1 Al 0.22781 0.37910 0.41586 1.00000
  H1 H 0.93376 0.10126 0.59090 1.00000
  H2 H 0.25206 0.17695 0.13244 1.00000
  H3 H 0.27521 0.66963 0.24224 1.00000
  H4 H 0.73188 0.13969 0.12967 1.00000
  H5 H 0.45652 0.12935 0.59979 1.00000
  H6 H 0.47215 0.58826 0.72046 1.00000
  Pd1 Pd 0.57522 0.11138 0.35741 1.00000
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