Navigation

HEAS Data Platform · Materials Science Database

Al2H8PbAu

Alexandria ALEX

Alex-ID: agm007200688 · Space group: P-1 (#2)

Basic Information

Formula
Al2H8PbAu
Alex-ID
agm007200688
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.37
ų
Cell a
5.2210
Å
Cell b
4.8973
Å
Cell c
6.2506
Å
α angle
105.04
°
β angle
106.88
°
γ angle
76.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2H8PbAu
Al
2.00 · 16.7%
H
8.00 · 66.7%
Pb
1.00 · 8.3%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2091
eV/atom
Formation energy
0.0718
eV/atom
Corrected total energy
-39.5327
eV
Raw total energy
-39.5327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1313_spg2

Decomposition

AlH9 AlAu H6Pb Al2Au

Computed at

2024-01-28 08:57:27.487721

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: agm007200688).

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 agm007200688
data_agm007200688
_cell_length_a     5.22104
_cell_length_b     4.89725
_cell_length_c     6.25063
_cell_angle_alpha  105.04069
_cell_angle_beta   106.87803
_cell_angle_gamma  76.19040
_cell_volume       145.37175
_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 0.18458 0.30361 0.41280 1.00000
  Al2 Al 0.81542 0.69639 0.58720 1.00000
  H1 H 0.38058 0.19650 0.64422 1.00000
  H2 H 0.89881 0.07331 0.73882 1.00000
  H3 H 0.61942 0.80350 0.35578 1.00000
  H4 H 0.38607 0.31894 0.25131 1.00000
  H5 H 0.61393 0.68106 0.74869 1.00000
  H6 H 0.11371 0.67080 0.49662 1.00000
  H7 H 0.88629 0.32920 0.50338 1.00000
  H8 H 0.10119 0.92669 0.26118 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link