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H3(PdAu)2

Alexandria ALEX

Alex-ID: agm003305166 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
H3(PdAu)2
Alex-ID
agm003305166
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
76.82
ų
Cell a
2.9219
Å
Cell b
5.6036
Å
Cell c
5.2230
Å
α angle
111.84
°
β angle
90.57
°
γ angle
103.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3(PdAu)2
H
3.00 · 42.9%
Pd
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.0310
eV/atom
Corrected total energy
-26.8767
eV
Raw total energy
-26.8767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_375_spg12

Decomposition

H2Pd2Au PdAu17 H4Pd

Computed at

2022-02-03 15:57:56.080033

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: agm003305166).

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 agm003305166
data_agm003305166
_cell_length_a     2.92194
_cell_length_b     5.60364
_cell_length_c     5.22296
_cell_angle_alpha  111.83530
_cell_angle_beta   90.56631
_cell_angle_gamma  103.30450
_cell_volume       76.81962
_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
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.80412 0.60472 0.17137 1.00000
  H3 H 0.19588 0.39528 0.82863 1.00000
  Pd1 Pd 0.63374 0.24030 0.94175 1.00000
  Pd2 Pd 0.36626 0.75970 0.05825 1.00000
  Au1 Au 0.86975 0.75404 0.56350 1.00000
  Au2 Au 0.13025 0.24596 0.43650 1.00000
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