Navigation

HEAS Data Platform · Materials Science Database

NaH8IrPd2

Alexandria ALEX

Alex-ID: agm004913005 · Space group: P-1 (#2)

Basic Information

Formula
NaH8IrPd2
Alex-ID
agm004913005
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.81
ų
Cell a
4.2474
Å
Cell b
4.2365
Å
Cell c
5.8191
Å
α angle
84.12
°
β angle
85.35
°
γ angle
88.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH8IrPd2
Na
1.00 · 8.3%
H
8.00 · 66.7%
Ir
1.00 · 8.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
-0.0672
eV/atom
Corrected total energy
-47.2895
eV
Raw total energy
-47.2895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1523
eV
DOS at Fermi level
2.1141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_313_spg2

Decomposition

H4Pd Na2H7Ir HPd Ir

Computed at

2023-01-01 22:27:04.842953

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: agm004913005).

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 agm004913005
data_agm004913005
_cell_length_a     4.24741
_cell_length_b     4.23654
_cell_length_c     5.81908
_cell_angle_alpha  84.12094
_cell_angle_beta   85.34686
_cell_angle_gamma  88.95898
_cell_volume       103.81116
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.15220 0.74677 0.21402 1.00000
  H2 H 0.70066 0.74182 0.95505 1.00000
  H3 H 0.79919 0.21745 0.20064 1.00000
  H4 H 0.84780 0.25323 0.78598 1.00000
  H5 H 0.29934 0.25818 0.04495 1.00000
  H6 H 0.20081 0.78255 0.79936 1.00000
  H7 H 0.61672 0.66544 0.49613 1.00000
  H8 H 0.38328 0.33456 0.50387 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.48360 0.47660 0.76182 1.00000
  Pd2 Pd 0.51640 0.52340 0.23818 1.00000
Get direct link