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NaAl(H2Pd)4

Alexandria ALEX

Alex-ID: agm006993979 · Space group: Cm (#8)

Basic Information

Formula
NaAl(H2Pd)4
Alex-ID
agm006993979
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
145.48
ų
Cell a
5.0257
Å
Cell b
5.3092
Å
Cell c
6.1808
Å
α angle
115.51
°
β angle
101.04
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAl(H2Pd)4
Na
1.00 · 7.1%
Al
1.00 · 7.1%
H
8.00 · 57.1%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-0.1679
eV/atom
Corrected total energy
-54.1044
eV
Raw total energy
-54.1044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1646
eV
DOS at Fermi level
2.6894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_122_spg8

Decomposition

AlPd2 H4Pd NaH3Pd H2

Computed at

2025-05-28 05:13:08

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: agm006993979).

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 agm006993979
data_agm006993979
_cell_length_a     5.02568
_cell_length_b     5.30919
_cell_length_c     6.18078
_cell_angle_alpha  115.50724
_cell_angle_beta   101.03595
_cell_angle_gamma  89.91688
_cell_volume       145.47863
_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 0.46576 0.61694 0.23299 1.00000
  Al1 Al 0.92951 0.04876 0.09658 1.00000
  H1 H 0.82118 0.76230 0.52471 1.00000
  H2 H 0.13887 0.20246 0.93416 1.00000
  H3 H 0.13870 0.73126 0.93224 1.00000
  H4 H 0.26861 0.77431 0.54972 1.00000
  H5 H 0.25425 0.22893 0.45965 1.00000
  H6 H 0.65196 0.72332 0.91955 1.00000
  H7 H 0.65189 0.19709 0.92034 1.00000
  H8 H 0.82502 0.29295 0.58625 1.00000
  Pd1 Pd 0.89673 0.47170 0.94261 1.00000
  Pd2 Pd 0.39885 0.95930 0.91813 1.00000
  Pd3 Pd 0.02964 0.49244 0.49225 1.00000
  Pd4 Pd 0.02904 0.99824 0.49080 1.00000
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