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GaHgH6Pd

Alexandria ALEX

Alex-ID: agm006900862 · Space group: P1 (#1)

Basic Information

Formula
GaHgH6Pd
Alex-ID
agm006900862
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.12
ų
Cell a
4.6153
Å
Cell b
4.5914
Å
Cell c
5.7440
Å
α angle
99.08
°
β angle
82.93
°
γ angle
101.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaHgH6Pd
Ga
1.00 · 11.1%
Hg
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2673
eV/atom
Formation energy
0.0814
eV/atom
Corrected total energy
-27.2891
eV
Raw total energy
-27.2891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_193_spg5

Decomposition

HgH4 GaPd H2

Computed at

2024-01-28 00:34:13.187838

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: agm006900862).

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 agm006900862
data_agm006900862
_cell_length_a     4.61529
_cell_length_b     4.59138
_cell_length_c     5.74402
_cell_angle_alpha  99.07786
_cell_angle_beta   82.92524
_cell_angle_gamma  101.82520
_cell_volume       117.12302
_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
  Ga1 Ga 0.13180 0.98060 0.21807 1.00000
  Hg1 Hg 0.65163 0.45937 0.81346 1.00000
  H1 H 0.65125 0.46926 0.51274 1.00000
  H2 H 0.26648 0.86291 0.44776 1.00000
  H3 H 0.17108 0.91800 0.93880 1.00000
  H4 H 0.17076 0.35422 0.32211 1.00000
  H5 H 0.70023 0.39523 0.11788 1.00000
  H6 H 0.76694 0.93758 0.32738 1.00000
  Pd1 Pd 0.48991 0.62275 0.30195 1.00000
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