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Ag2HgPd6

Alexandria ALEX

Alex-ID: agm017365202 · Space group: C2/m (#12)

Basic Information

Formula
Ag2HgPd6
Alex-ID
agm017365202
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.19
ų
Cell a
4.9492
Å
Cell b
4.9492
Å
Cell c
6.9847
Å
α angle
90.07
°
β angle
89.93
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2HgPd6
Ag
2.00 · 22.2%
Hg
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-37.6677
eV
Raw total energy
-37.6677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
10.7023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_679_spg12

Decomposition

Hg2Pd7 Pd AgPd

Computed at

2025-03-09 04:33:15

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: agm017365202).

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 agm017365202
data_agm017365202
_cell_length_a     4.94920
_cell_length_b     4.94920
_cell_length_c     6.98465
_cell_angle_alpha  90.07228
_cell_angle_beta   89.92772
_cell_angle_gamma  60.01792
_cell_volume       148.19126
_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 0.16339 0.83661 0.33610 1.00000
  Ag2 Ag 0.83661 0.16339 0.66390 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.83397 0.50334 0.33464 1.00000
  Pd2 Pd 0.50334 0.83397 0.66536 1.00000
  Pd3 Pd 0.49666 0.16603 0.33464 1.00000
  Pd4 Pd 0.83242 0.83242 0.00000 1.00000
  Pd5 Pd 0.16758 0.16758 0.00000 1.00000
  Pd6 Pd 0.16603 0.49666 0.66536 1.00000
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