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In2H8Pd3

Alexandria ALEX

Alex-ID: agm007269663 · Space group: C2/m (#12)

Basic Information

Formula
In2H8Pd3
Alex-ID
agm007269663
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.69
ų
Cell a
5.3960
Å
Cell b
5.3960
Å
Cell c
6.2469
Å
α angle
108.00
°
β angle
108.00
°
γ angle
58.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2H8Pd3
In
2.00 · 15.4%
H
8.00 · 61.5%
Pd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1963
eV/atom
Formation energy
-0.0050
eV/atom
Corrected total energy
-47.1001
eV
Raw total energy
-47.1001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1645
eV
DOS at Fermi level
1.4748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_301_spg2

Decomposition

InHPd3 H2 InPd

Computed at

2024-02-08 02:32:30

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: agm007269663).

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 agm007269663
data_agm007269663
_cell_length_a     5.39602
_cell_length_b     5.39602
_cell_length_c     6.24693
_cell_angle_alpha  107.99981
_cell_angle_beta   107.99981
_cell_angle_gamma  58.26141
_cell_volume       144.68836
_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 0.29642 0.29642 0.69314 1.00000
  In2 In 0.70358 0.70358 0.30686 1.00000
  H1 H 0.59738 0.59738 0.66807 1.00000
  H2 H 0.40262 0.40262 0.33193 1.00000
  H3 H 0.97236 0.97236 0.27615 1.00000
  H4 H 0.02764 0.02764 0.72385 1.00000
  H5 H 0.09033 0.63401 0.92993 1.00000
  H6 H 0.63401 0.09033 0.92993 1.00000
  H7 H 0.36599 0.90967 0.07007 1.00000
  H8 H 0.90967 0.36599 0.07007 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75260 0.24740 0.50000 1.00000
  Pd3 Pd 0.24740 0.75260 0.50000 1.00000
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