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HgPdAu6

Alexandria ALEX

Alex-ID: agm005750435 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
HgPdAu6
Alex-ID
agm005750435
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
145.01
ų
Cell a
4.0590
Å
Cell b
5.9771
Å
Cell c
5.9771
Å
α angle
90.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPdAu6
Hg
1.00 · 12.5%
Pd
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
0.0002
eV/atom
Corrected total energy
-25.2167
eV
Raw total energy
-25.2167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.9116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

PdAu17 Hg2(PdAu)3 Hg2Pd

Computed at

2023-07-25 01:17:39.140909

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: agm005750435).

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 agm005750435
data_agm005750435
_cell_length_a     4.05899
_cell_length_b     5.97713
_cell_length_c     5.97713
_cell_angle_alpha  90.06375
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.01175
_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
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.24397 0.24397 1.00000
  Au4 Au 0.00000 0.75603 0.75603 1.00000
  Au5 Au 0.00000 0.75616 0.24384 1.00000
  Au6 Au 0.00000 0.24384 0.75616 1.00000
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