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Hg2H2Pd5

Alexandria ALEX

Alex-ID: agm007265482 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hg2H2Pd5
Alex-ID
agm007265482
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.37
ų
Cell a
5.1284
Å
Cell b
5.1284
Å
Cell c
8.2793
Å
α angle
93.07
°
β angle
93.07
°
γ angle
35.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2H2Pd5
Hg
2.00 · 22.2%
H
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.1447
eV/atom
Corrected total energy
-34.4677
eV
Raw total energy
-34.4677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
3.4217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_224_spg12

Decomposition

HgH2Pd3 HgHPd3 Hg2Pd

Computed at

2024-05-09 19:24:57.876287

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: agm007265482).

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 agm007265482
data_agm007265482
_cell_length_a     5.12839
_cell_length_b     5.12839
_cell_length_c     8.27926
_cell_angle_alpha  93.06517
_cell_angle_beta   93.06517
_cell_angle_gamma  35.21574
_cell_volume       125.36786
_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 0.43399 0.43399 0.70862 1.00000
  Hg2 Hg 0.56601 0.56601 0.29138 1.00000
  H1 H 0.17817 0.17817 0.95370 1.00000
  H2 H 0.82183 0.82183 0.04630 1.00000
  Pd1 Pd 0.28260 0.28260 0.15326 1.00000
  Pd2 Pd 0.71740 0.71740 0.84674 1.00000
  Pd3 Pd 0.14550 0.14550 0.56775 1.00000
  Pd4 Pd 0.85450 0.85450 0.43225 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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