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AlInH6Au

Alexandria ALEX

Alex-ID: agm007665326 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
AlInH6Au
Alex-ID
agm007665326
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.79
ų
Cell a
4.3882
Å
Cell b
4.9222
Å
Cell c
6.9908
Å
α angle
56.93
°
β angle
70.06
°
γ angle
64.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlInH6Au
Al
1.00 · 11.1%
In
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2369
eV/atom
Formation energy
0.1207
eV/atom
Corrected total energy
-28.1444
eV
Raw total energy
-28.1444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_80_spg1

Decomposition

AlH9 AlAu InAu In2Au

Computed at

2024-08-07 21:44:24.970181

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: agm007665326).

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 agm007665326
data_agm007665326
_cell_length_a     4.38819
_cell_length_b     4.92222
_cell_length_c     6.99076
_cell_angle_alpha  56.93088
_cell_angle_beta   70.05755
_cell_angle_gamma  64.13207
_cell_volume       112.79174
_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 0.19117 0.03731 0.38833 1.00000
  In1 In 0.98113 0.80261 0.05201 1.00000
  H1 H 0.82968 0.34600 0.41742 1.00000
  H2 H 0.35065 0.34277 0.13517 1.00000
  H3 H 0.52574 0.87275 0.52808 1.00000
  H4 H 0.14285 0.85614 0.26000 1.00000
  H5 H 0.27399 0.15083 0.81116 1.00000
  H6 H 0.04970 0.66734 0.67783 1.00000
  Au1 Au 0.65487 0.92429 0.73004 1.00000
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