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NaH6IrPd

Alexandria ALEX

Alex-ID: agm005098685 · Space group: P1 (#1)

Basic Information

Formula
NaH6IrPd
Alex-ID
agm005098685
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
81.71
ų
Cell a
5.3943
Å
Cell b
5.1463
Å
Cell c
3.4992
Å
α angle
86.63
°
β angle
89.86
°
γ angle
57.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH6IrPd
Na
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.2011
eV/atom
Corrected total energy
-36.6213
eV
Raw total energy
-36.6213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1574
eV
DOS at Fermi level
0.7882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_436_spg1

Decomposition

H4Pd Na2H7Ir HPd Ir

Computed at

2022-12-15 14:18:37.096935

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: agm005098685).

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 agm005098685
data_agm005098685
_cell_length_a     5.39434
_cell_length_b     5.14631
_cell_length_c     3.49915
_cell_angle_alpha  86.63284
_cell_angle_beta   89.86118
_cell_angle_gamma  57.46664
_cell_volume       81.70609
_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 0.01706 0.96826 0.02738 1.00000
  H1 H 0.08538 0.23358 0.53001 1.00000
  H2 H 0.53248 0.95323 0.73655 1.00000
  H3 H 0.68951 0.23617 0.52502 1.00000
  H4 H 0.98859 0.66061 0.53149 1.00000
  H5 H 0.34354 0.66375 0.53255 1.00000
  H6 H 0.30697 0.35682 0.04537 1.00000
  Ir1 Ir 0.33786 0.32939 0.54905 1.00000
  Pd1 Pd 0.69837 0.59824 0.52250 1.00000
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