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H7Pd5

Alexandria ALEX

Alex-ID: agm003293202 · Space group: C2/m (#12)

Basic Information

Formula
H7Pd5
Alex-ID
agm003293202
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.02
ų
Cell a
2.8691
Å
Cell b
4.9713
Å
Cell c
7.6061
Å
α angle
106.81
°
β angle
90.00
°
γ angle
106.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Pd5
H
7.00 · 58.3%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.0903
eV/atom
Corrected total energy
-49.7255
eV
Raw total energy
-49.7255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_28_spg12

Decomposition

H4Pd HPd

Computed at

2022-01-17 04:08:30.835555

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: agm003293202).

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 agm003293202
data_agm003293202
_cell_length_a     2.86911
_cell_length_b     4.97134
_cell_length_c     7.60606
_cell_angle_alpha  106.80689
_cell_angle_beta   90.00000
_cell_angle_gamma  106.77206
_cell_volume       99.02290
_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 0.27657 0.55314 0.64180 1.00000
  H2 H 0.72343 0.44686 0.35820 1.00000
  H3 H 0.95117 0.90233 0.21838 1.00000
  H4 H 0.04883 0.09767 0.78162 1.00000
  H5 H 0.63819 0.27638 0.02707 1.00000
  H6 H 0.50000 0.00000 0.50000 1.00000
  H7 H 0.36181 0.72362 0.97293 1.00000
  Pd1 Pd 0.11383 0.22766 0.41927 1.00000
  Pd2 Pd 0.88617 0.77234 0.58073 1.00000
  Pd3 Pd 0.31766 0.63533 0.19409 1.00000
  Pd4 Pd 0.68234 0.36467 0.80591 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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