Navigation

HEAS Data Platform · Materials Science Database

Ag2HPd

Alexandria ALEX

Alex-ID: agm005697863 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag2HPd
Alex-ID
agm005697863
Elements
3
Sites
4
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
53.31
ų
Cell a
2.8441
Å
Cell b
2.8434
Å
Cell c
6.8827
Å
α angle
101.48
°
β angle
101.48
°
γ angle
91.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2HPd
Ag
2.00 · 50.0%
H
1.00 · 25.0%
Pd
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.0739
eV/atom
Corrected total energy
-14.4306
eV
Raw total energy
-14.4306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4166_spg139

Decomposition

AgHPd Ag

Computed at

2023-07-10 19:10:15.142104

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: agm005697863).

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 agm005697863
data_agm005697863
_cell_length_a     2.84412
_cell_length_b     2.84339
_cell_length_c     6.88265
_cell_angle_alpha  101.47933
_cell_angle_beta   101.47715
_cell_angle_gamma  91.74068
_cell_volume       53.31336
_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 0.73851 0.84059 0.99427 1.00000
  Ag2 Ag 0.40027 0.50262 0.31895 1.00000
  H1 H 0.57096 0.67310 0.65659 1.00000
  Pd1 Pd 0.06968 0.17195 0.65663 1.00000
Get direct link