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AgHg2Pd5

Alexandria ALEX

Alex-ID: agm045448704 · Space group: I4/mmm (#139)

Basic Information

Formula
AgHg2Pd5
Alex-ID
agm045448704
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.55
ų
Cell a
5.7254
Å
Cell b
5.7254
Å
Cell c
5.7254
Å
α angle
118.51
°
β angle
118.51
°
γ angle
92.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHg2Pd5
Ag
1.00 · 12.5%
Hg
2.00 · 25.0%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.0931
eV/atom
Corrected total energy
-30.2822
eV
Raw total energy
-30.2822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6978
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_945_spg12

Decomposition

HgPd3 AgHgPd2

Computed at

2025-07-01 08:03:49

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: agm045448704).

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 agm045448704
data_agm045448704
_cell_length_a     5.72536
_cell_length_b     5.72536
_cell_length_c     5.72536
_cell_angle_alpha  118.50590
_cell_angle_beta   118.50590
_cell_angle_gamma  92.60795
_cell_volume       135.55192
_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
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.50000 0.50000 0.50000 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
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