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Ag2H7Pd

Alexandria ALEX

Alex-ID: agm006200331 · Space group: P-1 (#2)

Basic Information

Formula
Ag2H7Pd
Alex-ID
agm006200331
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.32
ų
Cell a
4.9188
Å
Cell b
4.9689
Å
Cell c
5.8338
Å
α angle
115.60
°
β angle
61.95
°
γ angle
121.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2H7Pd
H
7.00 · 70.0%
Pd
1.00 · 10.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2400
eV/atom
Formation energy
0.1919
eV/atom
Corrected total energy
-31.6544
eV
Raw total energy
-31.6544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

H4Pd Ag H2

Computed at

2023-12-01 00:14:57

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: agm006200331).

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 agm006200331
data_agm006200331
_cell_length_a     4.91885
_cell_length_b     4.96892
_cell_length_c     5.83380
_cell_angle_alpha  115.60448
_cell_angle_beta   61.94556
_cell_angle_gamma  121.08907
_cell_volume       104.32325
_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 0.14537 0.69271 0.21705 1.00000
  H2 H 0.80166 0.01903 0.77641 1.00000
  H3 H 0.35678 0.34507 0.80298 1.00000
  H4 H 0.91581 0.14445 0.19060 1.00000
  H5 H 0.47076 0.85452 0.49709 1.00000
  H6 H 0.59007 0.36642 0.19043 1.00000
  H7 H 0.03135 0.56734 0.80301 1.00000
  Pd1 Pd 0.97350 0.35585 0.99680 1.00000
  Ag1 Ag 0.36953 0.98858 0.84610 1.00000
  Ag2 Ag 0.57756 0.72342 0.14769 1.00000
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