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KAl4H8Pb

Alexandria ALEX

Alex-ID: agm006990701 · Space group: R3m (#160)

Basic Information

Formula
KAl4H8Pb
Alex-ID
agm006990701
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
183.33
ų
Cell a
7.4930
Å
Cell b
7.4930
Å
Cell c
7.4930
Å
α angle
43.85
°
β angle
43.85
°
γ angle
43.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl4H8Pb
K
1.00 · 7.1%
Al
4.00 · 28.6%
H
8.00 · 57.1%
Pb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3212
eV/atom
Formation energy
0.1496
eV/atom
Corrected total energy
-43.6168
eV
Raw total energy
-43.6168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

AlH3 KAlH4 Pb Al

Computed at

2024-01-28 10:15:28.335416

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: agm006990701).

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 agm006990701
data_agm006990701
_cell_length_a     7.49303
_cell_length_b     7.49303
_cell_length_c     7.49303
_cell_angle_alpha  43.85055
_cell_angle_beta   43.85055
_cell_angle_gamma  43.85055
_cell_volume       183.33387
_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
  K1 K 0.37854 0.37854 0.37854 1.00000
  Al1 Al 0.60672 0.60672 0.60672 1.00000
  Al2 Al 0.01364 0.51380 0.01364 1.00000
  Al3 Al 0.51380 0.01364 0.01364 1.00000
  Al4 Al 0.01364 0.01364 0.51380 1.00000
  H1 H 0.25904 0.87106 0.25904 1.00000
  H2 H 0.87106 0.25904 0.25904 1.00000
  H3 H 0.25904 0.25904 0.87106 1.00000
  H4 H 0.22587 0.22587 0.22587 1.00000
  H5 H 0.66033 0.27277 0.66033 1.00000
  H6 H 0.27277 0.66033 0.66033 1.00000
  H7 H 0.66033 0.66033 0.27277 1.00000
  H8 H 0.79376 0.79376 0.79376 1.00000
  Pb1 Pb 0.97148 0.97148 0.97148 1.00000
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