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AgH5Pd8

Alexandria ALEX

Alex-ID: agm007345752 · Space group: Cm (#8)

Basic Information

Formula
AgH5Pd8
Alex-ID
agm007345752
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
156.42
ų
Cell a
2.8890
Å
Cell b
7.8058
Å
Cell c
7.5821
Å
α angle
70.06
°
β angle
78.93
°
γ angle
79.34
°

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
0.0153
eV/atom
Formation energy
-0.1142
eV/atom
Corrected total energy
-62.1917
eV
Raw total energy
-62.1917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
4.7139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_107_spg8

Decomposition

AgHPd3 HPd Pd

Computed at

2024-05-14 00:26:08.150487

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: agm007345752).

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 agm007345752
data_agm007345752
_cell_length_a     2.88902
_cell_length_b     7.80579
_cell_length_c     7.58211
_cell_angle_alpha  70.06383
_cell_angle_beta   78.92749
_cell_angle_gamma  79.33534
_cell_volume       156.41582
_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 0.01301 0.00941 0.50069 1.00000
  H1 H 0.92402 0.33232 0.35436 1.00000
  H2 H 0.10032 0.68189 0.64936 1.00000
  H3 H 0.15167 0.22327 0.01772 1.00000
  H4 H 0.37346 0.70280 0.08982 1.00000
  H5 H 0.32719 0.97865 0.89683 1.00000
  Pd1 Pd 0.12578 0.45186 0.82980 1.00000
  Pd2 Pd 0.90493 0.55831 0.17045 1.00000
  Pd3 Pd 0.68020 0.67714 0.49511 1.00000
  Pd4 Pd 0.34477 0.34264 0.50276 1.00000
  Pd5 Pd 0.23362 0.90081 0.16875 1.00000
  Pd6 Pd 0.78596 0.13033 0.82912 1.00000
  Pd7 Pd 0.56992 0.23321 0.16766 1.00000
  Pd8 Pd 0.46515 0.77736 0.82756 1.00000
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