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CuHg2H6Pd

Alexandria ALEX

Alex-ID: agm007181053 · Space group: P1 (#1)

Basic Information

Formula
CuHg2H6Pd
Alex-ID
agm007181053
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.49
ų
Cell a
7.9484
Å
Cell b
6.5182
Å
Cell c
4.4936
Å
α angle
91.37
°
β angle
84.31
°
γ angle
37.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHg2H6Pd
Cu
1.00 · 10.0%
Hg
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1915
eV/atom
Formation energy
0.1088
eV/atom
Corrected total energy
-28.4246
eV
Raw total energy
-28.4246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2232_spg1

Decomposition

Hg2Pd HgH2Pd3 HgH4 Cu

Computed at

2025-04-29 23:01:02

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: agm007181053).

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 agm007181053
data_agm007181053
_cell_length_a     7.94841
_cell_length_b     6.51819
_cell_length_c     4.49357
_cell_angle_alpha  91.36642
_cell_angle_beta   84.30826
_cell_angle_gamma  37.95672
_cell_volume       140.49227
_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
  Cu1 Cu 0.33832 0.89862 0.77766 1.00000
  Hg1 Hg 0.28184 0.54057 0.54224 1.00000
  Hg2 Hg 0.82065 0.57396 0.91448 1.00000
  H1 H 0.80106 0.17459 0.10916 1.00000
  H2 H 0.41426 0.57705 0.79124 1.00000
  H3 H 0.47810 0.93135 0.52281 1.00000
  H4 H 0.25236 0.94161 0.16758 1.00000
  H5 H 0.77031 0.09076 0.10623 1.00000
  H6 H 0.11890 0.56274 0.25636 1.00000
  Pd1 Pd 0.23021 0.20773 0.29630 1.00000
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