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Ag3Hg3Pd5

Alexandria ALEX

Alex-ID: agm005683585 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ag3Hg3Pd5
Alex-ID
agm005683585
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
252.23
ų
Cell a
4.3951
Å
Cell b
8.1404
Å
Cell c
8.1404
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Hg3Pd5
Ag
3.00 · 27.3%
Hg
3.00 · 27.3%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.4588
eV/atom
Formation energy
0.3444
eV/atom
Corrected total energy
-31.8126
eV
Raw total energy
-31.8126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

AgHgPd2 AgHg3Pd4 Ag

Computed at

2023-06-23 00:59:40.156261

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: agm005683585).

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 agm005683585
data_agm005683585
_cell_length_a     4.39508
_cell_length_b     8.14039
_cell_length_c     8.14041
_cell_angle_alpha  120.00012
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99998
_cell_volume       252.22524
_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 0.50000 0.78910 0.00000 1.00000
  Ag2 Ag 0.50000 0.21090 0.21090 1.00000
  Ag3 Ag 0.50000 0.00000 0.78910 1.00000
  Hg1 Hg 1.00000 0.57202 1.00000 1.00000
  Hg2 Hg 0.00000 1.00000 0.57202 1.00000
  Hg3 Hg 0.00000 0.42798 0.42798 1.00000
  Pd1 Pd 0.50000 0.66667 0.33333 1.00000
  Pd2 Pd 0.50000 0.33333 0.66667 1.00000
  Pd3 Pd 0.50000 0.37990 0.00000 1.00000
  Pd4 Pd 0.50000 0.62010 0.62010 1.00000
  Pd5 Pd 0.50000 0.00000 0.37990 1.00000
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