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Ag2HPd2

Alexandria ALEX

Alex-ID: agm007634883 · Space group: Pmma (#51)

Basic Information

Formula
Ag2HPd2
Alex-ID
agm007634883
Elements
3
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
140.94
ų
Cell a
4.7151
Å
Cell b
4.9673
Å
Cell c
6.0176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2HPd2
Ag
4.00 · 40.0%
H
2.00 · 20.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-0.0485
eV/atom
Corrected total energy
-39.1410
eV
Raw total energy
-39.1410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
2.5886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_6_spg12

Decomposition

Ag2Pd HPd

Computed at

2024-05-14 02:10:24.595965

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: agm007634883).

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 agm007634883
data_agm007634883
_cell_length_a     4.71512
_cell_length_b     4.96729
_cell_length_c     6.01762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.94093
_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 0.75000 0.32973 0.00000 1.00000
  Ag2 Ag 0.75000 0.30490 0.50000 1.00000
  Ag3 Ag 0.25000 0.67027 0.00000 1.00000
  Ag4 Ag 0.25000 0.69510 0.50000 1.00000
  H1 H 0.25000 0.28962 0.50000 1.00000
  H2 H 0.75000 0.71038 0.50000 1.00000
  Pd1 Pd 0.25000 0.16862 0.23391 1.00000
  Pd2 Pd 0.75000 0.83138 0.76609 1.00000
  Pd3 Pd 0.25000 0.16862 0.76609 1.00000
  Pd4 Pd 0.75000 0.83138 0.23391 1.00000
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