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AlH6PbAu

Alexandria ALEX

Alex-ID: agm007102309 · Space group: P1 (#1)

Basic Information

Formula
AlH6PbAu
Alex-ID
agm007102309
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
118.09
ų
Cell a
5.4207
Å
Cell b
4.7367
Å
Cell c
6.9490
Å
α angle
109.50
°
β angle
131.12
°
γ angle
92.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlH6PbAu
Al
1.00 · 11.1%
H
6.00 · 66.7%
Pb
1.00 · 11.1%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2127
eV/atom
Formation energy
0.0869
eV/atom
Corrected total energy
-29.3880
eV
Raw total energy
-29.3880
eV

Electronic Structure

Indirect band gap
1.3031
eV
Direct band gap
1.7692
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_125_spg5

Decomposition

AlAu H6Pb

Computed at

2024-08-14 03:42:19.943846

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: agm007102309).

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 agm007102309
data_agm007102309
_cell_length_a     5.42074
_cell_length_b     4.73670
_cell_length_c     6.94899
_cell_angle_alpha  109.50013
_cell_angle_beta   131.11997
_cell_angle_gamma  92.16882
_cell_volume       118.08936
_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 0.03916 0.68231 0.42043 1.00000
  H1 H 0.77752 0.48003 0.41938 1.00000
  H2 H 0.35702 0.42655 0.89119 1.00000
  H3 H 0.45042 0.84402 0.73790 1.00000
  H4 H 0.05056 0.40443 0.20543 1.00000
  H5 H 0.50630 0.04868 0.44441 1.00000
  H6 H 0.90010 0.92389 0.27750 1.00000
  Pb1 Pb 0.99341 0.94044 0.96344 1.00000
  Au1 Au 0.92542 0.24942 0.64024 1.00000
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