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Ag3HgPd4

Alexandria ALEX

Alex-ID: agm047465841 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag3HgPd4
Alex-ID
agm047465841
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.58
ų
Cell a
8.0717
Å
Cell b
8.0717
Å
Cell c
8.0717
Å
α angle
149.44
°
β angle
149.44
°
γ angle
43.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3HgPd4
Ag
3.00 · 37.5%
Hg
1.00 · 12.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.0665
eV/atom
Corrected total energy
-30.2181
eV
Raw total energy
-30.2181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_605_spg139

Decomposition

AgHgPd2 AgPd

Computed at

2025-03-02 00:29:07

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: agm047465841).

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 agm047465841
data_agm047465841
_cell_length_a     8.07167
_cell_length_b     8.07167
_cell_length_c     8.07167
_cell_angle_alpha  149.43892
_cell_angle_beta   149.43892
_cell_angle_gamma  43.76564
_cell_volume       135.57674
_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 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.24983 0.24983 0.00000 1.00000
  Ag3 Ag 0.75017 0.75017 1.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.12579 0.62579 0.50000 1.00000
  Pd2 Pd 0.87421 0.37421 0.50000 1.00000
  Pd3 Pd 0.37421 0.87421 0.50000 1.00000
  Pd4 Pd 0.62579 0.12579 0.50000 1.00000
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