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Ag3H4Pd7

Alexandria ALEX

Alex-ID: agm005698900 · Space group: C2/m (#12)

Basic Information

Formula
Ag3H4Pd7
Alex-ID
agm005698900
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.98
ų
Cell a
2.8356
Å
Cell b
7.1837
Å
Cell c
9.6133
Å
α angle
66.08
°
β angle
81.52
°
γ angle
78.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3H4Pd7
Ag
3.00 · 21.4%
H
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.0750
eV/atom
Corrected total energy
-58.9120
eV
Raw total energy
-58.9120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_47_spg12

Decomposition

HPd AgPd

Computed at

2023-06-29 17:20:10.515507

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: agm005698900).

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 agm005698900
data_agm005698900
_cell_length_a     2.83557
_cell_length_b     7.18365
_cell_length_c     9.61332
_cell_angle_alpha  66.07962
_cell_angle_beta   81.51902
_cell_angle_gamma  78.61723
_cell_volume       174.98306
_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 0.31320 0.28561 0.08798 1.00000
  Ag2 Ag 0.68680 0.71439 0.91202 1.00000
  Ag3 Ag 0.00000 0.50000 0.50000 1.00000
  H1 H 0.66652 0.42834 0.23863 1.00000
  H2 H 0.33348 0.57166 0.76137 1.00000
  H3 H 0.84246 0.91298 0.40209 1.00000
  H4 H 0.15754 0.08702 0.59791 1.00000
  Pd1 Pd 0.28830 0.81633 0.60707 1.00000
  Pd2 Pd 0.58314 0.12435 0.70938 1.00000
  Pd3 Pd 0.89572 0.40512 0.80343 1.00000
  Pd4 Pd 0.71170 0.18367 0.39293 1.00000
  Pd5 Pd 0.10428 0.59488 0.19657 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.41686 0.87565 0.29062 1.00000
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