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Ag7H6Pd5

Alexandria ALEX

Alex-ID: agm005580488 · Space group: Amm2 (#38)

Basic Information

Formula
Ag7H6Pd5
Alex-ID
agm005580488
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
222.09
ų
Cell a
5.0942
Å
Cell b
5.0942
Å
Cell c
8.8366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag7H6Pd5
Ag
7.00 · 38.9%
H
6.00 · 33.3%
Pd
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.0354
eV/atom
Corrected total energy
-65.9989
eV
Raw total energy
-65.9989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C7_14_spg38

Decomposition

AgHPd H4Pd Ag

Computed at

2023-06-08 13:25:55.247717

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: agm005580488).

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 agm005580488
data_agm005580488
_cell_length_a     5.09423
_cell_length_b     5.09423
_cell_length_c     8.83656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.42023
_cell_volume       222.09471
_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 0.22052 0.76484 0.00000 1.00000
  Ag2 Ag 0.24143 0.78346 0.66765 1.00000
  Ag3 Ag 0.24143 0.78346 0.33235 1.00000
  Ag4 Ag 0.73812 0.73812 0.50000 1.00000
  Ag5 Ag 0.76484 0.22052 0.00000 1.00000
  Ag6 Ag 0.78346 0.24143 0.66765 1.00000
  Ag7 Ag 0.78346 0.24143 0.33235 1.00000
  H1 H 0.99373 0.99373 0.18232 1.00000
  H2 H 0.99373 0.99373 0.81768 1.00000
  H3 H 0.03212 0.03212 0.50000 1.00000
  H4 H 0.46424 0.46424 0.31763 1.00000
  H5 H 0.49065 0.49065 0.00000 1.00000
  H6 H 0.46424 0.46424 0.68237 1.00000
  Pd1 Pd 0.27501 0.27501 0.16299 1.00000
  Pd2 Pd 0.27501 0.27501 0.83701 1.00000
  Pd3 Pd 0.30284 0.30284 0.50000 1.00000
  Pd4 Pd 0.71759 0.71759 0.16571 1.00000
  Pd5 Pd 0.71759 0.71759 0.83429 1.00000
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