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InNiH7Pd2

Alexandria ALEX

Alex-ID: agm006759883 · Space group: C2 (#5)

Basic Information

Formula
InNiH7Pd2
Alex-ID
agm006759883
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
99.41
ų
Cell a
3.5610
Å
Cell b
3.5610
Å
Cell c
8.0361
Å
α angle
81.57
°
β angle
98.43
°
γ angle
86.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNiH7Pd2
In
1.00 · 9.1%
Ni
1.00 · 9.1%
H
7.00 · 63.6%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
0.0307
eV/atom
Corrected total energy
-41.2796
eV
Raw total energy
-41.2796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0593
eV
DOS at Fermi level
1.6713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_239_spg119

Decomposition

NiH4 InHPd3 H2 InPd

Computed at

2025-05-27 06:11:06

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: agm006759883).

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 agm006759883
data_agm006759883
_cell_length_a     3.56097
_cell_length_b     3.56097
_cell_length_c     8.03610
_cell_angle_alpha  81.57477
_cell_angle_beta   98.42523
_cell_angle_gamma  86.87140
_cell_volume       99.41269
_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
  In1 In 0.52574 0.52574 0.00000 1.00000
  Ni1 Ni 0.22023 0.22023 0.50000 1.00000
  H1 H 0.29944 0.18543 0.70458 1.00000
  H2 H 0.01897 0.01897 0.00000 1.00000
  H3 H 0.18543 0.29944 0.29542 1.00000
  H4 H 0.21481 0.73970 0.47157 1.00000
  H5 H 0.82421 0.66534 0.75452 1.00000
  H6 H 0.73970 0.21481 0.52843 1.00000
  H7 H 0.66534 0.82421 0.24548 1.00000
  Pd1 Pd 0.15863 0.82783 0.22918 1.00000
  Pd2 Pd 0.82783 0.15863 0.77082 1.00000
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