Navigation

HEAS Data Platform · Materials Science Database

Hg2H7Pd

Alexandria ALEX

Alex-ID: agm006204545 · Space group: P-1 (#2)

Basic Information

Formula
Hg2H7Pd
Alex-ID
agm006204545
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.34
ų
Cell a
4.6681
Å
Cell b
5.9354
Å
Cell c
4.7038
Å
α angle
99.47
°
β angle
65.98
°
γ angle
95.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2H7Pd
H
7.00 · 70.0%
Hg
2.00 · 20.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3249
eV/atom
Formation energy
0.2336
eV/atom
Corrected total energy
-26.2564
eV
Raw total energy
-26.2564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_678_spg2

Decomposition

HgH2Pd3 HgH4 Hg2Pd

Computed at

2023-12-01 03:55:34

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: agm006204545).

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 agm006204545
data_agm006204545
_cell_length_a     4.66807
_cell_length_b     5.93537
_cell_length_c     4.70376
_cell_angle_alpha  99.47162
_cell_angle_beta   65.98126
_cell_angle_gamma  95.71830
_cell_volume       117.34099
_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
  H1 H 0.01069 0.54053 0.29641 1.00000
  H2 H 0.93569 0.17112 0.69742 1.00000
  H3 H 0.31778 0.39726 0.71020 1.00000
  H4 H 0.07573 0.13675 0.12044 1.00000
  H5 H 0.47322 0.85584 0.49645 1.00000
  H6 H 0.62866 0.31425 0.28373 1.00000
  H7 H 0.87085 0.57482 0.87336 1.00000
  Hg1 Hg 0.50962 0.05788 0.82519 1.00000
  Hg2 Hg 0.43694 0.65319 0.16804 1.00000
  Pd1 Pd 0.97322 0.35573 0.99692 1.00000
Get direct link