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Al2H5Au2

Alexandria ALEX

Alex-ID: agm007136534 · Space group: P1 (#1)

Basic Information

Formula
Al2H5Au2
Alex-ID
agm007136534
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
239.16
ų
Cell a
4.5640
Å
Cell b
6.4682
Å
Cell c
9.0360
Å
α angle
103.21
°
β angle
106.87
°
γ angle
100.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2H5Au2
Al
4.00 · 22.2%
H
10.00 · 55.6%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-60.1277
eV
Raw total energy
-60.1277
eV

Electronic Structure

Indirect band gap
0.3347
eV
Direct band gap
0.7741
eV
DOS at Fermi level
0.1017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_2137_spg1

Decomposition

AlH9 H6Au AlAu

Computed at

2024-08-14 02:45:36.974815

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: agm007136534).

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 agm007136534
data_agm007136534
_cell_length_a     4.56398
_cell_length_b     6.46824
_cell_length_c     9.03600
_cell_angle_alpha  103.20845
_cell_angle_beta   106.87372
_cell_angle_gamma  100.77075
_cell_volume       239.15881
_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 0.96844 0.00990 0.22954 1.00000
  Al2 Al 0.90185 0.83475 0.68373 1.00000
  Al3 Al 0.67801 0.35348 0.35698 1.00000
  Al4 Al 0.37319 0.53029 0.78539 1.00000
  H1 H 0.92401 0.33250 0.78076 1.00000
  H2 H 0.01868 0.41993 0.09659 1.00000
  H3 H 0.45355 0.68560 0.01178 1.00000
  H4 H 0.96424 0.98429 0.01639 1.00000
  H5 H 0.26953 0.25664 0.29688 1.00000
  H6 H 0.58971 0.64463 0.68473 1.00000
  H7 H 0.67299 0.14339 0.19598 1.00000
  H8 H 0.18735 0.73831 0.79131 1.00000
  H9 H 0.37238 0.24338 0.65493 1.00000
  H10 H 0.59002 0.14996 0.47259 1.00000
  Au1 Au 0.93339 0.17459 0.91074 1.00000
  Au2 Au 0.74521 0.56651 0.06371 1.00000
  Au3 Au 0.97649 0.18606 0.57326 1.00000
  Au4 Au 0.88096 0.74579 0.39472 1.00000
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