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H7PdAu2

Alexandria ALEX

Alex-ID: agm006202166 · Space group: P1 (#1)

Basic Information

Formula
H7PdAu2
Alex-ID
agm006202166
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
109.82
ų
Cell a
5.7696
Å
Cell b
5.2000
Å
Cell c
6.8061
Å
α angle
127.98
°
β angle
53.26
°
γ angle
134.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7PdAu2
H
7.00 · 70.0%
Au
2.00 · 20.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
0.0975
eV/atom
Corrected total energy
-33.4504
eV
Raw total energy
-33.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_513_spg1

Decomposition

PdAu17 H4Pd H6Au

Computed at

2023-12-01 05:07:32

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: agm006202166).

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 agm006202166
data_agm006202166
_cell_length_a     5.76963
_cell_length_b     5.20004
_cell_length_c     6.80608
_cell_angle_alpha  127.97911
_cell_angle_beta   53.26441
_cell_angle_gamma  134.38048
_cell_volume       109.82088
_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 0.99465 0.82681 0.42041 1.00000
  H2 H 0.98316 0.95372 0.56448 1.00000
  H3 H 0.29135 0.59077 0.77311 1.00000
  H4 H 0.34993 0.34122 0.83373 1.00000
  H5 H 0.36407 0.75442 0.48141 1.00000
  H6 H 0.69328 0.15073 0.24416 1.00000
  H7 H 0.60651 0.35960 0.14870 1.00000
  Au1 Au 0.29799 0.96057 0.82056 1.00000
  Au2 Au 0.66913 0.76115 0.18188 1.00000
  Pd1 Pd 0.98232 0.35839 0.99974 1.00000
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