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HPdI

Alexandria ALEX

Alex-ID: agm003604292 · Space group: Fdd2 (#43)

Basic Information

Formula
HPdI
Alex-ID
agm003604292
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
265.72
ų
Cell a
6.2589
Å
Cell b
6.2589
Å
Cell c
8.0779
Å
α angle
112.35
°
β angle
112.35
°
γ angle
91.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPdI
H
4.00 · 33.3%
Pd
4.00 · 33.3%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2045
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-39.6668
eV
Raw total energy
-39.6668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0695
eV
DOS at Fermi level
5.6979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7707_spg43

Decomposition

HPd H9I PdI2

Computed at

2022-03-07 05:18:07.249457

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: agm003604292).

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 agm003604292
data_agm003604292
_cell_length_a     6.25892
_cell_length_b     6.25892
_cell_length_c     8.07791
_cell_angle_alpha  112.35230
_cell_angle_beta   112.35230
_cell_angle_gamma  91.05147
_cell_volume       265.71941
_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
  H1 H 0.49630 0.83681 0.41460 1.00000
  H2 H 0.08681 0.24630 0.91460 1.00000
  H3 H 0.33170 0.17221 0.08540 1.00000
  H4 H 0.42221 0.08170 0.58540 1.00000
  Pd1 Pd 0.19495 0.40036 0.16486 1.00000
  Pd2 Pd 0.65036 0.94495 0.66486 1.00000
  Pd3 Pd 0.23551 0.03009 0.83514 1.00000
  Pd4 Pd 0.28009 0.98551 0.33514 1.00000
  I1 I 0.72148 0.19846 0.04661 1.00000
  I2 I 0.92488 0.90185 0.45339 1.00000
  I3 I 0.44846 0.47148 0.54661 1.00000
  I4 I 0.15185 0.67488 0.95339 1.00000
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