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AgH5Pd8

Alexandria ALEX

Alex-ID: agm006115367 · Space group: Cm (#8)

Basic Information

Formula
AgH5Pd8
Alex-ID
agm006115367
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
156.28
ų
Cell a
2.8703
Å
Cell b
8.6610
Å
Cell c
7.7905
Å
α angle
79.41
°
β angle
100.94
°
γ angle
60.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgH5Pd8
Ag
1.00 · 7.1%
H
5.00 · 35.7%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.1197
eV/atom
Corrected total energy
-62.2688
eV
Raw total energy
-62.2687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
4.6335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_95_spg8

Decomposition

AgHPd3 HPd Pd

Computed at

2023-07-10 10:54:33.910435

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: agm006115367).

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 agm006115367
data_agm006115367
_cell_length_a     2.87026
_cell_length_b     8.66098
_cell_length_c     7.79053
_cell_angle_alpha  79.41107
_cell_angle_beta   100.93702
_cell_angle_gamma  60.35835
_cell_volume       156.27681
_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
  Ag1 Ag 0.49549 0.51247 0.99498 1.00000
  H1 H 0.09242 0.67072 0.65890 1.00000
  H2 H 0.91954 0.33611 0.31498 1.00000
  H3 H 0.68758 0.98650 0.79448 1.00000
  H4 H 0.75199 0.76046 0.24706 1.00000
  H5 H 0.61782 0.11363 0.03265 1.00000
  Pd1 Pd 0.27581 0.18000 0.55670 1.00000
  Pd2 Pd 0.70414 0.85362 0.43620 1.00000
  Pd3 Pd 0.17494 0.50637 0.33516 1.00000
  Pd4 Pd 0.82672 0.51415 0.66055 1.00000
  Pd5 Pd 0.04013 0.85001 0.09638 1.00000
  Pd6 Pd 0.92434 0.18814 0.87508 1.00000
  Pd7 Pd 0.37947 0.84669 0.76525 1.00000
  Pd8 Pd 0.60961 0.18114 0.23164 1.00000
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