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Hg2H5Pd4

Alexandria ALEX

Alex-ID: agm005652403 · Space group: Amm2 (#38)

Basic Information

Formula
Hg2H5Pd4
Alex-ID
agm005652403
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
129.56
ų
Cell a
3.0355
Å
Cell b
3.0999
Å
Cell c
14.4792
Å
α angle
108.03
°
β angle
90.03
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2H5Pd4
Hg
2.00 · 18.2%
H
5.00 · 45.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.0370
eV/atom
Corrected total energy
-38.0984
eV
Raw total energy
-38.0984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_868_spg38

Decomposition

HgH2Pd3 HgH4 Hg2Pd

Computed at

2023-06-21 15:50:26.310074

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: agm005652403).

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 agm005652403
data_agm005652403
_cell_length_a     3.03553
_cell_length_b     3.09994
_cell_length_c     14.47917
_cell_angle_alpha  108.02643
_cell_angle_beta   90.02777
_cell_angle_gamma  90.02137
_cell_volume       129.56037
_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 0.72717 0.38494 0.40642 1.00000
  Hg2 Hg 0.22740 0.65861 0.59259 1.00000
  H1 H 0.72780 0.55812 0.85264 1.00000
  H2 H 0.22749 0.48767 0.14443 1.00000
  H3 H 0.72669 0.32223 0.70646 1.00000
  H4 H 0.72725 0.77082 0.00253 1.00000
  H5 H 0.22768 0.72041 0.29302 1.00000
  Pd1 Pd 0.22685 0.41903 0.76901 1.00000
  Pd2 Pd 0.22744 0.89079 0.07657 1.00000
  Pd3 Pd 0.72738 0.62573 0.23085 1.00000
  Pd4 Pd 0.72684 0.16164 0.92548 1.00000
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