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Na2InH6Pd

Alexandria ALEX

Alex-ID: agm007604792 · Space group: P-3m1 (#164)

Basic Information

Formula
Na2InH6Pd
Alex-ID
agm007604792
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
144.93
ų
Cell a
4.9251
Å
Cell b
4.9251
Å
Cell c
6.9017
Å
α angle
90.04
°
β angle
89.96
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2InH6Pd
Na
2.00 · 20.0%
In
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-0.1034
eV/atom
Corrected total energy
-31.0726
eV
Raw total energy
-31.0726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_0_spg164

Decomposition

Na2H4Pd In7Pd3 NaH7 NaH

Computed at

2025-05-27 03:33:43

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: agm007604792).

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 agm007604792
data_agm007604792
_cell_length_a     4.92507
_cell_length_b     4.92507
_cell_length_c     6.90171
_cell_angle_alpha  90.03778
_cell_angle_beta   89.96221
_cell_angle_gamma  120.03784
_cell_volume       144.92620
_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 0.66685 0.33315 0.34689 1.00000
  Na2 Na 0.33315 0.66685 0.65311 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.31170 0.15605 0.64364 1.00000
  H2 H 0.84395 0.68830 0.64364 1.00000
  H3 H 0.84424 0.15576 0.64379 1.00000
  H4 H 0.15605 0.31170 0.35636 1.00000
  H5 H 0.15576 0.84424 0.35621 1.00000
  H6 H 0.68830 0.84395 0.35636 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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