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Al3H3Au2

Alexandria ALEX

Alex-ID: agm006337657 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Al3H3Au2
Alex-ID
agm006337657
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
104.98
ų
Cell a
3.3148
Å
Cell b
3.0821
Å
Cell c
11.4454
Å
α angle
116.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3H3Au2
Al
3.00 · 37.5%
H
3.00 · 37.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.1283
eV/atom
Corrected total energy
-28.5366
eV
Raw total energy
-28.5366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
1.0147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1666_spg10

Decomposition

AlH9 Al2Au AlAu

Computed at

2024-02-24 08:18:25

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: agm006337657).

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 agm006337657
data_agm006337657
_cell_length_a     3.31480
_cell_length_b     3.08213
_cell_length_c     11.44540
_cell_angle_alpha  116.12934
_cell_angle_beta   90.00237
_cell_angle_gamma  90.00041
_cell_volume       104.98328
_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 0.50004 0.55363 0.34909 1.00000
  Al2 Al 0.49996 0.44637 0.65091 1.00000
  Al3 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.99996 0.27710 0.60612 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  H3 H 0.00004 0.72290 0.39388 1.00000
  Au1 Au 0.50003 0.74153 0.14520 1.00000
  Au2 Au 0.49997 0.25847 0.85480 1.00000
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