Navigation

HEAS Data Platform · Materials Science Database

Hg(PdCl4)2

Alexandria ALEX

Alex-ID: agm006000336 · Space group: P-1 (#2)

Basic Information

Formula
Hg(PdCl4)2
Alex-ID
agm006000336
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
351.40
ų
Cell a
4.3824
Å
Cell b
9.2069
Å
Cell c
11.2590
Å
α angle
129.32
°
β angle
89.88
°
γ angle
90.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(PdCl4)2
Hg
1.00 · 9.1%
Pd
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1739
eV/atom
Formation energy
-0.6954
eV/atom
Corrected total energy
-28.4273
eV
Raw total energy
-28.4273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.5217
Total magnetisation
1.8208
μB

Additional Information

Prototype ID

AB2C8_1368_spg12

Decomposition

HgPdCl6 PdCl2

Computed at

2023-09-26 01:36:50

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: agm006000336).

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 agm006000336
data_agm006000336
_cell_length_a     4.38242
_cell_length_b     9.20686
_cell_length_c     11.25904
_cell_angle_alpha  129.31859
_cell_angle_beta   89.87598
_cell_angle_gamma  90.84656
_cell_volume       351.39585
_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
  Hg1 Hg 0.00000 0.00000 0.99999 1.00000
  Pd1 Pd 0.27747 0.19988 0.60086 1.00000
  Pd2 Pd 0.72253 0.80012 0.39912 1.00000
  Cl1 Cl 0.21941 0.68100 0.33891 1.00000
  Cl2 Cl 0.78059 0.31900 0.66104 1.00000
  Cl3 Cl 0.72353 0.81106 0.20474 1.00000
  Cl4 Cl 0.27867 0.17599 0.38881 1.00000
  Cl5 Cl 0.32958 0.75050 0.87269 1.00000
  Cl6 Cl 0.27646 0.18895 0.79525 1.00000
  Cl7 Cl 0.72134 0.82399 0.61117 1.00000
  Cl8 Cl 0.67042 0.24950 0.12731 1.00000
Get direct link