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In(H4Pd3)2

Alexandria ALEX

Alex-ID: agm071604152 · Space group: R-3 (#148)

Basic Information

Formula
In(H4Pd3)2
Alex-ID
agm071604152
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
158.68
ų
Cell a
5.4228
Å
Cell b
5.4228
Å
Cell c
5.4228
Å
α angle
86.64
°
β angle
86.64
°
γ angle
86.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(H4Pd3)2
In
1.00 · 6.7%
H
8.00 · 53.3%
Pd
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.1168
eV/atom
Corrected total energy
-61.5962
eV
Raw total energy
-61.5962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

H4Pd HPd InHPd3

Computed at

2024-10-06 10:24:52.080797

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: agm071604152).

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 agm071604152
data_agm071604152
_cell_length_a     5.42281
_cell_length_b     5.42281
_cell_length_c     5.42281
_cell_angle_alpha  86.63923
_cell_angle_beta   86.63923
_cell_angle_gamma  86.63923
_cell_volume       158.67634
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.32521 0.32521 0.32521 1.00000
  H2 H 0.67479 0.67479 0.67479 1.00000
  H3 H 0.67292 0.13794 0.46767 1.00000
  H4 H 0.46767 0.67292 0.13794 1.00000
  H5 H 0.13794 0.46767 0.67292 1.00000
  H6 H 0.32708 0.86206 0.53233 1.00000
  H7 H 0.53233 0.32708 0.86206 1.00000
  H8 H 0.86206 0.53233 0.32708 1.00000
  Pd1 Pd 0.17249 0.63060 0.33511 1.00000
  Pd2 Pd 0.33511 0.17249 0.63060 1.00000
  Pd3 Pd 0.63060 0.33511 0.17249 1.00000
  Pd4 Pd 0.82751 0.36940 0.66489 1.00000
  Pd5 Pd 0.66489 0.82751 0.36940 1.00000
  Pd6 Pd 0.36940 0.66489 0.82751 1.00000
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