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Al4H8Pb

Alexandria ALEX

Alex-ID: agm007342952 · Space group: P-1 (#2)

Basic Information

Formula
Al4H8Pb
Alex-ID
agm007342952
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
159.61
ų
Cell a
5.7904
Å
Cell b
5.0174
Å
Cell c
5.8889
Å
α angle
110.79
°
β angle
88.05
°
γ angle
87.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4H8Pb
Al
4.00 · 30.8%
H
8.00 · 61.5%
Pb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2127
eV/atom
Formation energy
0.1148
eV/atom
Corrected total energy
-43.1156
eV
Raw total energy
-43.1156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3033
eV
DOS at Fermi level
1.0738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_481_spg2

Decomposition

AlH3 Al Pb

Computed at

2024-02-08 07:52:47

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: agm007342952).

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 agm007342952
data_agm007342952
_cell_length_a     5.79038
_cell_length_b     5.01735
_cell_length_c     5.88889
_cell_angle_alpha  110.79147
_cell_angle_beta   88.04961
_cell_angle_gamma  87.76734
_cell_volume       159.61345
_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 0.75976 0.99918 0.01848 1.00000
  Al2 Al 0.22575 0.03352 0.53082 1.00000
  Al3 Al 0.77425 0.96648 0.46918 1.00000
  Al4 Al 0.24024 0.00082 0.98152 1.00000
  H1 H 0.01378 0.75463 0.45581 1.00000
  H2 H 0.27167 0.88230 0.22028 1.00000
  H3 H 0.46576 0.24320 0.09189 1.00000
  H4 H 0.98622 0.24537 0.54419 1.00000
  H5 H 0.99996 0.75723 0.90684 1.00000
  H6 H 0.53424 0.75680 0.90811 1.00000
  H7 H 0.00004 0.24277 0.09316 1.00000
  H8 H 0.72833 0.11770 0.77972 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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