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H3Pd7

Alexandria ALEX

Alex-ID: agm003291362 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
H3Pd7
Alex-ID
agm003291362
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
237.20
ų
Cell a
4.8004
Å
Cell b
7.5536
Å
Cell c
7.5536
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3Pd7
H
6.00 · 30.0%
Pd
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.0297
eV/atom
Corrected total energy
-92.7318
eV
Raw total energy
-92.7318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
22.2702
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A3B7_60_spg186

Decomposition

HPd Pd

Computed at

2022-01-16 21:34:13.080037

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: agm003291362).

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 agm003291362
data_agm003291362
_cell_length_a     4.80035
_cell_length_b     7.55365
_cell_length_c     7.55365
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.20147
_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 0.95874 0.15641 0.31281 1.00000
  H2 H 0.95874 0.15641 0.84359 1.00000
  H3 H 0.95874 0.68719 0.84359 1.00000
  H4 H 0.45874 0.84359 0.68719 1.00000
  H5 H 0.45874 0.84359 0.15641 1.00000
  H6 H 0.45874 0.31281 0.15641 1.00000
  Pd1 Pd 0.94092 0.66667 0.33333 1.00000
  Pd2 Pd 0.44092 0.33333 0.66667 1.00000
  Pd3 Pd 0.08452 0.87348 0.74696 1.00000
  Pd4 Pd 0.08452 0.87348 0.12652 1.00000
  Pd5 Pd 0.08452 0.25304 0.12652 1.00000
  Pd6 Pd 0.58452 0.12652 0.25304 1.00000
  Pd7 Pd 0.58452 0.12652 0.87348 1.00000
  Pd8 Pd 0.58452 0.74696 0.87348 1.00000
  Pd9 Pd 0.94577 0.45373 0.90746 1.00000
  Pd10 Pd 0.94577 0.45373 0.54627 1.00000
  Pd11 Pd 0.94577 0.09254 0.54627 1.00000
  Pd12 Pd 0.44577 0.54627 0.09254 1.00000
  Pd13 Pd 0.44577 0.54627 0.45373 1.00000
  Pd14 Pd 0.44577 0.90746 0.45373 1.00000
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