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Hg(H3Pd)2

Alexandria ALEX

Alex-ID: agm007664210 · Space group: C2/m (#12)

Basic Information

Formula
Hg(H3Pd)2
Alex-ID
agm007664210
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.99
ų
Cell a
4.7474
Å
Cell b
5.6250
Å
Cell c
5.0175
Å
α angle
74.62
°
β angle
61.71
°
γ angle
56.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(H3Pd)2
Hg
1.00 · 11.1%
H
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
0.0233
eV/atom
Corrected total energy
-29.9752
eV
Raw total energy
-29.9752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3787
eV
DOS at Fermi level
0.3619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_133_spg12

Decomposition

HgH4 HPd

Computed at

2025-05-27 04:23:23

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: agm007664210).

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 agm007664210
data_agm007664210
_cell_length_a     4.74739
_cell_length_b     5.62498
_cell_length_c     5.01748
_cell_angle_alpha  74.62064
_cell_angle_beta   61.71392
_cell_angle_gamma  56.15349
_cell_volume       97.99235
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.55484 0.67130 0.99947 1.00000
  H2 H 0.75209 0.32119 0.38858 1.00000
  H3 H 0.14036 0.32093 0.61207 1.00000
  H4 H 0.44516 0.32870 0.00053 1.00000
  H5 H 0.85964 0.67907 0.38793 1.00000
  H6 H 0.24791 0.67881 0.61142 1.00000
  Pd1 Pd 0.65945 0.50005 0.68076 1.00000
  Pd2 Pd 0.34055 0.49995 0.31924 1.00000
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