Navigation

HEAS Data Platform · Materials Science Database

La8Si4Pb

Alexandria ALEX

Alex-ID: agm097538415 · Space group: Pm (#6)

Basic Information

Formula
La8Si4Pb
Alex-ID
agm097538415
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
402.22
ų
Cell a
4.4064
Å
Cell b
10.0839
Å
Cell c
11.1156
Å
α angle
54.52
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Si4Pb
La
8.00 · 61.5%
Si
4.00 · 30.8%
Pb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1900
eV/atom
Formation energy
-0.4306
eV/atom
Corrected total energy
-70.4176
eV
Raw total energy
-70.4176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.8551
Total magnetisation
0.7492
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

La5Si2Pb La5Si3 LaSi

Computed at

2025-06-18 21:53:01

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: agm097538415).

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 agm097538415
data_agm097538415
_cell_length_a     4.40636
_cell_length_b     10.08388
_cell_length_c     11.11558
_cell_angle_alpha  54.52454
_cell_angle_beta   90.00499
_cell_angle_gamma  90.00910
_cell_volume       402.21540
_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
  La1 La 0.30771 0.20494 0.22657 1.00000
  La2 La 0.30768 0.66854 0.12420 1.00000
  La3 La 0.30763 0.77718 0.56529 1.00000
  La4 La 0.30766 0.07948 0.69089 1.00000
  La5 La 0.80770 0.81320 0.29824 1.00000
  La6 La 0.80767 0.36103 0.42858 1.00000
  La7 La 0.80781 0.36871 0.76093 1.00000
  La8 La 0.80717 0.72804 0.82959 1.00000
  Si1 Si 0.80775 0.94266 0.94082 1.00000
  Si2 Si 0.80783 0.44087 0.13514 1.00000
  Si3 Si 0.30776 0.52097 0.49729 1.00000
  Si4 Si 0.80777 0.01780 0.49272 1.00000
  Pb1 Pb 0.30786 0.07656 0.00973 1.00000
Get direct link