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Al2InH8Au

Alexandria ALEX

Alex-ID: agm007601862 · Space group: P-1 (#2)

Basic Information

Formula
Al2InH8Au
Alex-ID
agm007601862
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
153.89
ų
Cell a
5.1770
Å
Cell b
7.3572
Å
Cell c
4.7062
Å
α angle
102.19
°
β angle
94.62
°
γ angle
116.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2InH8Au
Al
2.00 · 16.7%
In
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2202
eV/atom
Formation energy
0.0891
eV/atom
Corrected total energy
-38.3863
eV
Raw total energy
-38.3863
eV

Electronic Structure

Indirect band gap
1.0074
eV
Direct band gap
2.0724
eV
DOS at Fermi level
-0.0049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

AlH9 AlH3 In2Au Al2Au

Computed at

2024-08-14 07:30:38.851664

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: agm007601862).

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 agm007601862
data_agm007601862
_cell_length_a     5.17699
_cell_length_b     7.35716
_cell_length_c     4.70618
_cell_angle_alpha  102.18505
_cell_angle_beta   94.62032
_cell_angle_gamma  116.33726
_cell_volume       153.88757
_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 0.56646 0.78192 0.26918 1.00000
  Al2 Al 0.43354 0.21808 0.73082 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  H1 H 0.52562 0.84724 0.61043 1.00000
  H2 H 0.83213 0.04815 0.27625 1.00000
  H3 H 0.47438 0.15276 0.38957 1.00000
  H4 H 0.26362 0.69833 0.03227 1.00000
  H5 H 0.73638 0.30167 0.96773 1.00000
  H6 H 0.71391 0.62647 0.25101 1.00000
  H7 H 0.28609 0.37353 0.74899 1.00000
  H8 H 0.16787 0.95185 0.72375 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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