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AlHgH4Pd

Alexandria ALEX

Alex-ID: agm007657093 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AlHgH4Pd
Alex-ID
agm007657093
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.77
ų
Cell a
5.8923
Å
Cell b
5.8923
Å
Cell c
6.3007
Å
α angle
79.50
°
β angle
79.50
°
γ angle
53.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlHgH4Pd
Al
2.00 · 14.3%
Hg
2.00 · 14.3%
H
8.00 · 57.1%
Pd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.4312
eV/atom
Formation energy
0.1201
eV/atom
Corrected total energy
-42.8354
eV
Raw total energy
-42.8353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2153
eV
DOS at Fermi level
1.3146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_658_spg12

Decomposition

AlPd HgH4

Computed at

2024-02-09 10:25:34

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: agm007657093).

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 agm007657093
data_agm007657093
_cell_length_a     5.89233
_cell_length_b     5.89233
_cell_length_c     6.30066
_cell_angle_alpha  79.50494
_cell_angle_beta   79.50494
_cell_angle_gamma  53.32420
_cell_volume       171.76557
_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
  Al1 Al 0.68605 0.68605 0.66378 1.00000
  Al2 Al 0.31395 0.31395 0.33622 1.00000
  Hg1 Hg 0.11181 0.11181 0.06966 1.00000
  Hg2 Hg 0.88819 0.88819 0.93034 1.00000
  H1 H 0.66297 0.66297 0.96006 1.00000
  H2 H 0.33703 0.33703 0.03994 1.00000
  H3 H 0.96015 0.39773 0.37817 1.00000
  H4 H 0.48019 0.48019 0.28569 1.00000
  H5 H 0.60227 0.03985 0.62183 1.00000
  H6 H 0.39773 0.96015 0.37817 1.00000
  H7 H 0.51981 0.51981 0.71431 1.00000
  H8 H 0.03985 0.60227 0.62183 1.00000
  Pd1 Pd 0.34505 0.34505 0.74652 1.00000
  Pd2 Pd 0.65495 0.65495 0.25348 1.00000
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