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Hg3PdAu

Alexandria ALEX

Alex-ID: agm005750113 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Hg3PdAu
Alex-ID
agm005750113
Elements
3
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
438.76
ų
Cell a
4.4785
Å
Cell b
10.1470
Å
Cell c
10.1470
Å
α angle
85.03
°
β angle
77.39
°
γ angle
77.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3PdAu
Hg
12.00 · 60.0%
Pd
4.00 · 20.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
0.0266
eV/atom
Corrected total energy
-37.6791
eV
Raw total energy
-37.6791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0691
eV
DOS at Fermi level
8.5010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4865_spg74

Decomposition

PdAu17 Hg2Pd Hg

Computed at

2023-07-05 10:21:26.585333

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: agm005750113).

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 agm005750113
data_agm005750113
_cell_length_a     4.47847
_cell_length_b     10.14696
_cell_length_c     10.14696
_cell_angle_alpha  85.02638
_cell_angle_beta   77.38946
_cell_angle_gamma  77.38945
_cell_volume       438.75911
_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 0.62258 0.21198 0.04300 1.00000
  Hg2 Hg 0.12258 0.04300 0.21198 1.00000
  Hg3 Hg 0.87742 0.95700 0.78802 1.00000
  Hg4 Hg 0.37742 0.78802 0.95700 1.00000
  Hg5 Hg 0.85624 0.30794 0.48544 1.00000
  Hg6 Hg 0.35624 0.48544 0.30794 1.00000
  Hg7 Hg 0.64376 0.51456 0.69206 1.00000
  Hg8 Hg 0.14376 0.69206 0.51456 1.00000
  Hg9 Hg 0.87907 0.62198 0.12003 1.00000
  Hg10 Hg 0.37907 0.12003 0.62198 1.00000
  Hg11 Hg 0.62093 0.87997 0.37802 1.00000
  Hg12 Hg 0.12093 0.37802 0.87997 1.00000
  Pd1 Pd 0.25000 0.76272 0.23728 1.00000
  Pd2 Pd 0.25000 0.08532 0.91468 1.00000
  Pd3 Pd 0.75000 0.23728 0.76272 1.00000
  Pd4 Pd 0.75000 0.91468 0.08532 1.00000
  Au1 Au 0.98759 0.33965 0.18664 1.00000
  Au2 Au 0.48759 0.18664 0.33965 1.00000
  Au3 Au 0.51241 0.81336 0.66035 1.00000
  Au4 Au 0.01241 0.66035 0.81336 1.00000
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