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Hg(H2Pd3)2

Alexandria ALEX

Alex-ID: agm003661915 · Space group: I-42m (#121)

Basic Information

Formula
Hg(H2Pd3)2
Alex-ID
agm003661915
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
131.49
ų
Cell a
5.8186
Å
Cell b
5.8186
Å
Cell c
5.8186
Å
α angle
84.26
°
β angle
123.37
°
γ angle
123.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(H2Pd3)2
Hg
1.00 · 9.1%
H
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-0.0321
eV/atom
Corrected total energy
-44.8297
eV
Raw total energy
-44.8297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_183_spg121

Decomposition

HgHPd3 HPd

Computed at

2022-04-26 12:09:54.277541

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: agm003661915).

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 agm003661915
data_agm003661915
_cell_length_a     5.81860
_cell_length_b     5.81860
_cell_length_c     5.81860
_cell_angle_alpha  84.26207
_cell_angle_beta   123.36628
_cell_angle_gamma  123.36628
_cell_volume       131.48786
_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 1.00000 0.21583 0.48292 1.00000
  H2 H 0.73290 0.51708 0.51708 1.00000
  H3 H 1.00000 0.48292 0.21583 1.00000
  H4 H 0.26710 0.78417 0.78417 1.00000
  Pd1 Pd 1.00000 0.90594 0.54085 1.00000
  Pd2 Pd 1.00000 0.54085 0.90594 1.00000
  Pd3 Pd 0.63491 0.09406 0.09406 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.36509 0.45915 0.45915 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
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