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Hg(HPd3)2

Alexandria ALEX

Alex-ID: agm097728055 · Space group: P1 (#1)

Basic Information

Formula
Hg(HPd3)2
Alex-ID
agm097728055
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.02
ų
Cell a
4.0195
Å
Cell b
4.1334
Å
Cell c
7.7671
Å
α angle
90.26
°
β angle
89.02
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(HPd3)2
Hg
1.00 · 11.1%
H
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
-0.0119
eV/atom
Corrected total energy
-38.1045
eV
Raw total energy
-38.1045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
5.9756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6245_spg25

Decomposition

HgHPd3 HPd Pd

Computed at

2025-04-06 23:23:59

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: agm097728055).

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 agm097728055
data_agm097728055
_cell_length_a     4.01949
_cell_length_b     4.13335
_cell_length_c     7.76713
_cell_angle_alpha  90.26282
_cell_angle_beta   89.01676
_cell_angle_gamma  90.26574
_cell_volume       129.02095
_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 0.45810 0.00155 0.70359 1.00000
  H1 H 0.69054 0.25611 0.10047 1.00000
  H2 H 0.16811 0.24122 0.36369 1.00000
  Pd1 Pd 0.44040 0.50734 0.96719 1.00000
  Pd2 Pd 0.45449 0.49846 0.47100 1.00000
  Pd3 Pd 0.95524 0.99344 0.96847 1.00000
  Pd4 Pd 0.43460 0.98524 0.23163 1.00000
  Pd5 Pd 0.95078 0.50307 0.71406 1.00000
  Pd6 Pd 0.94773 0.51357 0.22990 1.00000
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