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Ag5(HgPd2)2

Alexandria ALEX

Alex-ID: agm005656146 · Space group: C2/m (#12)

Basic Information

Formula
Ag5(HgPd2)2
Alex-ID
agm005656146
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.31
ų
Cell a
2.8987
Å
Cell b
7.7426
Å
Cell c
11.0774
Å
α angle
59.31
°
β angle
97.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(HgPd2)2
Ag
5.00 · 45.5%
Hg
2.00 · 18.2%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
0.0576
eV/atom
Corrected total energy
-35.1161
eV
Raw total energy
-35.1161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_663_spg12

Decomposition

AgHgPd2 Ag

Computed at

2023-06-22 08:40:12.513547

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: agm005656146).

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 agm005656146
data_agm005656146
_cell_length_a     2.89874
_cell_length_b     7.74255
_cell_length_c     11.07736
_cell_angle_alpha  59.31046
_cell_angle_beta   97.51847
_cell_angle_gamma  90.00033
_cell_volume       211.30758
_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 0.87638 0.06535 0.75276 1.00000
  Ag2 Ag 0.12362 0.93465 0.24724 1.00000
  Ag3 Ag 0.74873 0.66456 0.49746 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Ag5 Ag 0.25127 0.33544 0.50254 1.00000
  Hg1 Hg 0.13023 0.28559 0.26047 1.00000
  Hg2 Hg 0.86977 0.71441 0.73953 1.00000
  Pd1 Pd 0.37402 0.38760 0.74803 1.00000
  Pd2 Pd 0.99639 0.32277 0.99278 1.00000
  Pd3 Pd 0.62598 0.61240 0.25197 1.00000
  Pd4 Pd 0.00361 0.67723 0.00722 1.00000
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