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AlH4Pb

Alexandria ALEX

Alex-ID: agm007358495 · Space group: Cmcm (#63)

Basic Information

Formula
AlH4Pb
Alex-ID
agm007358495
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
171.16
ų
Cell a
5.6237
Å
Cell b
5.6237
Å
Cell c
5.4720
Å
α angle
89.99
°
β angle
89.99
°
γ angle
98.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlH4Pb
Al
2.00 · 16.7%
H
8.00 · 66.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1941
eV/atom
Formation energy
0.1049
eV/atom
Corrected total energy
-39.5673
eV
Raw total energy
-39.5673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.9118
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_49_spg63

Decomposition

H6Pb AlH3 Pb

Computed at

2024-02-10 13:03:52

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: agm007358495).

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 agm007358495
data_agm007358495
_cell_length_a     5.62372
_cell_length_b     5.62372
_cell_length_c     5.47203
_cell_angle_alpha  89.99484
_cell_angle_beta   89.99484
_cell_angle_gamma  98.49783
_cell_volume       171.15979
_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 0.00135 0.99865 0.75000 1.00000
  Al2 Al 0.99865 0.00135 0.25000 1.00000
  H1 H 0.75123 0.79187 0.24989 1.00000
  H2 H 0.86267 0.13729 0.99278 1.00000
  H3 H 0.20813 0.24877 0.25011 1.00000
  H4 H 0.86271 0.13733 0.50722 1.00000
  H5 H 0.13729 0.86267 0.49278 1.00000
  H6 H 0.79187 0.75123 0.74989 1.00000
  H7 H 0.13733 0.86271 0.00722 1.00000
  H8 H 0.24877 0.20813 0.75011 1.00000
  Pb1 Pb 0.58437 0.41563 0.25000 1.00000
  Pb2 Pb 0.41563 0.58437 0.75000 1.00000
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