Navigation

HEAS Data Platform · Materials Science Database

Ag2(HPd)3

Alexandria ALEX

Alex-ID: agm005579331 · Space group: Cm (#8)

Basic Information

Formula
Ag2(HPd)3
Alex-ID
agm005579331
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
92.03
ų
Cell a
3.0781
Å
Cell b
6.1541
Å
Cell c
5.2789
Å
α angle
101.83
°
β angle
73.79
°
γ angle
104.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2(HPd)3
Ag
2.00 · 25.0%
H
3.00 · 37.5%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.0827
eV/atom
Corrected total energy
-31.6621
eV
Raw total energy
-31.6621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_253_spg8

Decomposition

AgHPd HPd

Computed at

2023-06-08 10:08:40.087477

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: agm005579331).

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 agm005579331
data_agm005579331
_cell_length_a     3.07809
_cell_length_b     6.15410
_cell_length_c     5.27888
_cell_angle_alpha  101.82860
_cell_angle_beta   73.78543
_cell_angle_gamma  104.35365
_cell_volume       92.02625
_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 0.90892 0.66465 0.22446 1.00000
  Ag2 Ag 0.11851 0.45365 0.59285 1.00000
  H1 H 0.30531 0.00345 0.76052 1.00000
  H2 H 0.51632 0.55879 0.90445 1.00000
  H3 H 0.11144 0.14803 0.29263 1.00000
  Pd1 Pd 0.50853 0.05213 0.41063 1.00000
  Pd2 Pd 0.33057 0.27521 0.99555 1.00000
  Pd3 Pd 0.70040 0.84410 0.81891 1.00000
Get direct link