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Na2InH6Pd

Alexandria ALEX

Alex-ID: agm007406935 · Space group: Fm-3m (#225)

Basic Information

Formula
Na2InH6Pd
Alex-ID
agm007406935
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
113.33
ų
Cell a
5.4146
Å
Cell b
5.4146
Å
Cell c
5.4405
Å
α angle
60.24
°
β angle
60.24
°
γ angle
90.28
°

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
0.1047
eV/atom
Formation energy
-0.1468
eV/atom
Corrected total energy
-31.5065
eV
Raw total energy
-31.5065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Na2H4Pd In7Pd3 NaH7 NaH

Computed at

2024-08-07 22:09:05.041835

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: agm007406935).

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 agm007406935
data_agm007406935
_cell_length_a     5.41458
_cell_length_b     5.41458
_cell_length_c     5.44050
_cell_angle_alpha  60.24188
_cell_angle_beta   60.24188
_cell_angle_gamma  90.28308
_cell_volume       113.32971
_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 0.25114 0.75239 0.49965 1.00000
  Na2 Na 0.75239 0.25114 0.49965 1.00000
  In1 In 0.00165 0.00165 0.99976 1.00000
  H1 H 0.27452 0.27452 0.99520 1.00000
  H2 H 0.73524 0.73524 0.53909 1.00000
  H3 H 0.72882 0.72882 0.00421 1.00000
  H4 H 0.73125 0.27213 0.99973 1.00000
  H5 H 0.26811 0.26811 0.46032 1.00000
  H6 H 0.27213 0.73125 0.99973 1.00000
  Pd1 Pd 0.50168 0.50168 0.99973 1.00000
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