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Hg2HPd

Alexandria ALEX

Alex-ID: agm005697871 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Hg2HPd
Alex-ID
agm005697871
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
144.38
ų
Cell a
2.9431
Å
Cell b
6.3213
Å
Cell c
7.7609
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2HPd
Hg
4.00 · 50.0%
H
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-18.1713
eV
Raw total energy
-18.1713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
0.8967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8909_spg59

Decomposition

HgH2Pd3 HgH4 Hg2Pd

Computed at

2023-07-10 11:56:04.856633

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: agm005697871).

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 agm005697871
data_agm005697871
_cell_length_a     2.94310
_cell_length_b     6.32127
_cell_length_c     7.76086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.10067
_cell_volume       144.38391
_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 0.24806 0.79494 0.03777 1.00000
  Hg2 Hg 0.75194 0.20506 0.96223 1.00000
  Hg3 Hg 0.75194 0.20506 0.53777 1.00000
  Hg4 Hg 0.24806 0.79494 0.46223 1.00000
  H1 H 0.24587 0.34755 0.25000 1.00000
  H2 H 0.75413 0.65245 0.75000 1.00000
  Pd1 Pd 0.74650 0.49835 0.25000 1.00000
  Pd2 Pd 0.25350 0.50165 0.75000 1.00000
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