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Ag2H6PdAu

Alexandria ALEX

Alex-ID: agm007449542 · Space group: P-1 (#2)

Basic Information

Formula
Ag2H6PdAu
Alex-ID
agm007449542
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.61
ų
Cell a
4.8770
Å
Cell b
5.3143
Å
Cell c
5.9972
Å
α angle
60.27
°
β angle
65.75
°
γ angle
60.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2H6PdAu
Ag
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1895
eV/atom
Formation energy
0.1271
eV/atom
Corrected total energy
-32.3400
eV
Raw total energy
-32.3400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_333_spg12

Decomposition

Ag7Au2 Ag2Au H6Au H4Pd

Computed at

2024-10-22 09:01:34.498277

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: agm007449542).

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 agm007449542
data_agm007449542
_cell_length_a     4.87698
_cell_length_b     5.31426
_cell_length_c     5.99720
_cell_angle_alpha  60.27471
_cell_angle_beta   65.75022
_cell_angle_gamma  60.51904
_cell_volume       114.61038
_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 0.65828 0.14906 0.53842 1.00000
  Ag2 Ag 0.34172 0.85094 0.46158 1.00000
  H1 H 0.92761 0.91934 0.78522 1.00000
  H2 H 0.64054 0.66602 0.68192 1.00000
  H3 H 0.07239 0.08066 0.21478 1.00000
  H4 H 0.15516 0.31193 0.77996 1.00000
  H5 H 0.35946 0.33398 0.31808 1.00000
  H6 H 0.84484 0.68807 0.22004 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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