Navigation

HEAS Data Platform · Materials Science Database

Li8H4Pb

Alexandria ALEX

Alex-ID: agm098143296 · Space group: P-1 (#2)

Basic Information

Formula
Li8H4Pb
Alex-ID
agm098143296
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
167.87
ų
Cell a
3.1837
Å
Cell b
8.3452
Å
Cell c
7.7760
Å
α angle
125.14
°
β angle
88.96
°
γ angle
85.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8H4Pb
Li
8.00 · 61.5%
H
4.00 · 30.8%
Pb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-0.3146
eV/atom
Corrected total energy
-36.0679
eV
Raw total energy
-36.0679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1163
eV
DOS at Fermi level
2.6674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1806_spg1

Decomposition

Li17Pb4 Li7Pb2 LiH

Computed at

2025-06-15 15:19:13

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: agm098143296).

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 agm098143296
data_agm098143296
_cell_length_a     3.18374
_cell_length_b     8.34517
_cell_length_c     7.77597
_cell_angle_alpha  125.14163
_cell_angle_beta   88.96420
_cell_angle_gamma  85.39750
_cell_volume       167.87300
_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
  Li1 Li 0.57161 0.92576 0.26520 1.00000
  Li2 Li 0.50629 0.38264 0.04286 1.00000
  Li3 Li 0.79737 0.26621 0.61394 1.00000
  Li4 Li 0.62587 0.82372 0.82518 1.00000
  Li5 Li 0.45111 0.48337 0.48199 1.00000
  Li6 Li 0.91729 0.72328 0.40791 1.00000
  Li7 Li 0.15922 0.58450 0.89973 1.00000
  Li8 Li 0.27952 0.04157 0.69409 1.00000
  H1 H 0.67741 0.56136 0.74424 1.00000
  H2 H 0.26429 0.31368 0.78374 1.00000
  H3 H 0.39944 0.74596 0.56316 1.00000
  H4 H 0.81240 0.99428 0.52443 1.00000
  Pb1 Pb 0.03817 0.15370 0.15352 1.00000
Get direct link