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Ag2H2Pd5

Alexandria ALEX

Alex-ID: agm007017559 · Space group: P-1 (#2)

Basic Information

Formula
Ag2H2Pd5
Alex-ID
agm007017559
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.48
ų
Cell a
5.0085
Å
Cell b
4.8951
Å
Cell c
5.0583
Å
α angle
97.92
°
β angle
98.20
°
γ angle
101.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2H2Pd5
Ag
2.00 · 22.2%
H
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.0831
eV/atom
Corrected total energy
-38.8939
eV
Raw total energy
-38.8939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
2.4443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_489_spg12

Decomposition

AgHPd3 HPd AgPd

Computed at

2024-04-22 04:14:20.752635

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: agm007017559).

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 agm007017559
data_agm007017559
_cell_length_a     5.00846
_cell_length_b     4.89507
_cell_length_c     5.05831
_cell_angle_alpha  97.91690
_cell_angle_beta   98.20416
_cell_angle_gamma  101.54067
_cell_volume       118.48137
_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 0.85015 0.42650 0.70707 1.00000
  Ag2 Ag 0.14985 0.57350 0.29293 1.00000
  H1 H 0.27803 0.28170 0.90314 1.00000
  H2 H 0.72197 0.71830 0.09686 1.00000
  Pd1 Pd 0.57393 0.28371 0.14552 1.00000
  Pd2 Pd 0.42607 0.71629 0.85448 1.00000
  Pd3 Pd 0.28328 0.13687 0.56533 1.00000
  Pd4 Pd 0.71672 0.86313 0.43467 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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