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Hg2H6Ir2Pd

Alexandria ALEX

Alex-ID: agm006597682 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hg2H6Ir2Pd
Alex-ID
agm006597682
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.28
ų
Cell a
5.5134
Å
Cell b
5.5134
Å
Cell c
5.5954
Å
α angle
72.85
°
β angle
72.85
°
γ angle
55.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2H6Ir2Pd
Hg
2.00 · 18.2%
H
6.00 · 54.5%
Ir
2.00 · 18.2%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
0.0704
eV/atom
Corrected total energy
-42.3008
eV
Raw total energy
-42.3008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2877
eV
DOS at Fermi level
2.3569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

HgH2Pd3 HgH4 Hg2Pd Ir

Computed at

2024-02-28 16:12:12.591498

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: agm006597682).

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 agm006597682
data_agm006597682
_cell_length_a     5.51344
_cell_length_b     5.51344
_cell_length_c     5.59545
_cell_angle_alpha  72.85189
_cell_angle_beta   72.85189
_cell_angle_gamma  55.57344
_cell_volume       132.27849
_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 0.73298 0.73298 0.17039 1.00000
  Hg2 Hg 0.26702 0.26702 0.82961 1.00000
  H1 H 0.89196 0.89196 0.56052 1.00000
  H2 H 0.35578 0.72945 0.69476 1.00000
  H3 H 0.27055 0.64422 0.30524 1.00000
  H4 H 0.64422 0.27055 0.30524 1.00000
  H5 H 0.72945 0.35578 0.69476 1.00000
  H6 H 0.10804 0.10804 0.43948 1.00000
  Ir1 Ir 0.99601 0.99601 0.23779 1.00000
  Ir2 Ir 0.00399 0.00399 0.76221 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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