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Hg4H2Pd5

Alexandria ALEX

Alex-ID: agm005679149 · Space group: P2/m (#10)

Basic Information

Formula
Hg4H2Pd5
Alex-ID
agm005679149
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
180.85
ų
Cell a
4.5346
Å
Cell b
5.5522
Å
Cell c
7.2631
Å
α angle
98.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4H2Pd5
Hg
4.00 · 36.4%
H
2.00 · 18.2%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.0643
eV/atom
Corrected total energy
-34.5949
eV
Raw total energy
-34.5949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0753
eV
DOS at Fermi level
4.0246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_824_spg10

Decomposition

HgH2Pd3 HgHPd3 Hg2Pd

Computed at

2023-06-21 14:48:28.099699

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: agm005679149).

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 agm005679149
data_agm005679149
_cell_length_a     4.53463
_cell_length_b     5.55225
_cell_length_c     7.26309
_cell_angle_alpha  98.51392
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.85056
_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 0.50000 0.27091 0.62068 1.00000
  Hg2 Hg 0.50000 0.25524 0.10419 1.00000
  Hg3 Hg 0.50000 0.72909 0.37932 1.00000
  Hg4 Hg 0.50000 0.74476 0.89581 1.00000
  H1 H 0.00000 0.90857 0.72658 1.00000
  H2 H 0.00000 0.09143 0.27342 1.00000
  Pd1 Pd 0.00000 0.81424 0.11523 1.00000
  Pd2 Pd 0.00000 0.41404 0.30664 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.00000 0.58596 0.69336 1.00000
  Pd5 Pd 0.00000 0.18576 0.88477 1.00000
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