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AgH3Pd2

Alexandria ALEX

Alex-ID: agm005700331 · Space group: C2/m (#12)

Basic Information

Formula
AgH3Pd2
Alex-ID
agm005700331
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.52
ų
Cell a
3.0601
Å
Cell b
5.4811
Å
Cell c
7.8856
Å
α angle
69.39
°
β angle
79.67
°
γ angle
74.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgH3Pd2
Ag
2.00 · 16.7%
H
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.0800
eV/atom
Corrected total energy
-46.8721
eV
Raw total energy
-46.8721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
2.6536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1274_spg12

Decomposition

AgHPd H4Pd HPd

Computed at

2023-07-09 23:50:42.967289

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: agm005700331).

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 agm005700331
data_agm005700331
_cell_length_a     3.06006
_cell_length_b     5.48112
_cell_length_c     7.88560
_cell_angle_alpha  69.38848
_cell_angle_beta   79.67368
_cell_angle_gamma  74.02823
_cell_volume       118.51659
_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 0.15996 0.75445 0.92118 1.00000
  Ag2 Ag 0.84004 0.24555 0.07882 1.00000
  H1 H 0.66411 0.10114 0.57424 1.00000
  H2 H 0.99211 0.35506 0.64979 1.00000
  H3 H 0.34680 0.59919 0.72043 1.00000
  H4 H 0.65320 0.40081 0.27957 1.00000
  H5 H 0.00789 0.64494 0.35021 1.00000
  H6 H 0.33589 0.89886 0.42576 1.00000
  Pd1 Pd 0.49478 0.23532 0.77128 1.00000
  Pd2 Pd 0.50522 0.76468 0.22872 1.00000
  Pd3 Pd 0.16365 0.25444 0.41900 1.00000
  Pd4 Pd 0.83635 0.74556 0.58100 1.00000
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