Navigation

HEAS Data Platform · Materials Science Database

Hg2H4Pd5

Alexandria ALEX

Alex-ID: agm005652898 · Space group: P-1 (#2)

Basic Information

Formula
Hg2H4Pd5
Alex-ID
agm005652898
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
141.89
ų
Cell a
6.1702
Å
Cell b
5.4325
Å
Cell c
4.9908
Å
α angle
80.16
°
β angle
84.14
°
γ angle
59.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2H4Pd5
Hg
2.00 · 18.2%
H
4.00 · 36.4%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.1017
eV/atom
Corrected total energy
-40.7640
eV
Raw total energy
-40.7640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0883
eV
DOS at Fermi level
3.2573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_846_spg2

Decomposition

HgH2Pd3 HgH4 Hg2Pd

Computed at

2023-06-21 15:00:43.666414

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: agm005652898).

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 agm005652898
data_agm005652898
_cell_length_a     6.17017
_cell_length_b     5.43250
_cell_length_c     4.99085
_cell_angle_alpha  80.15804
_cell_angle_beta   84.14033
_cell_angle_gamma  59.42457
_cell_volume       141.88814
_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 0.86057 0.98404 0.30016 1.00000
  Hg2 Hg 0.13943 0.01596 0.69984 1.00000
  H1 H 0.69932 0.66363 0.82465 1.00000
  H2 H 0.30068 0.33637 0.17535 1.00000
  H3 H 0.46590 0.72266 0.25448 1.00000
  H4 H 0.53410 0.27734 0.74552 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.27558 0.45604 0.51304 1.00000
  Pd5 Pd 0.72442 0.54396 0.48696 1.00000
Get direct link