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AlHgH6Au

Alexandria ALEX

Alex-ID: agm007101894 · Space group: P1 (#1)

Basic Information

Formula
AlHgH6Au
Alex-ID
agm007101894
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.93
ų
Cell a
4.6957
Å
Cell b
5.2869
Å
Cell c
6.3565
Å
α angle
107.38
°
β angle
95.28
°
γ angle
118.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlHgH6Au
Al
1.00 · 11.1%
Hg
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2879
eV/atom
Formation energy
0.1596
eV/atom
Corrected total energy
-25.3854
eV
Raw total energy
-25.3854
eV

Electronic Structure

Indirect band gap
1.0106
eV
Direct band gap
1.8954
eV
DOS at Fermi level
-0.0044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_78_spg1

Decomposition

AlH9 HgH4 AlAu H6Au

Computed at

2024-08-14 03:19:47.428777

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: agm007101894).

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 agm007101894
data_agm007101894
_cell_length_a     4.69574
_cell_length_b     5.28694
_cell_length_c     6.35654
_cell_angle_alpha  107.37794
_cell_angle_beta   95.28426
_cell_angle_gamma  118.59347
_cell_volume       126.92829
_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 0.25909 0.60641 0.09793 1.00000
  Hg1 Hg 0.99482 0.17048 0.40939 1.00000
  H1 H 0.44139 0.41203 0.01209 1.00000
  H2 H 0.03349 0.70264 0.91626 1.00000
  H3 H 0.59137 0.00056 0.21184 1.00000
  H4 H 0.38707 0.28756 0.55371 1.00000
  H5 H 0.47209 0.92607 0.68490 1.00000
  H6 H 0.11117 0.58803 0.31833 1.00000
  Au1 Au 0.70950 0.30599 0.79543 1.00000
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