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La8GePb6

Alexandria ALEX

Alex-ID: agm072024902 · Space group: R-3 (#148)

Basic Information

Formula
La8GePb6
Alex-ID
agm072024902
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
545.52
ų
Cell a
8.5243
Å
Cell b
8.5243
Å
Cell c
8.5243
Å
α angle
72.15
°
β angle
72.15
°
γ angle
72.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8GePb6
La
8.00 · 53.3%
Ge
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.5463
eV/atom
Corrected total energy
-74.4814
eV
Raw total energy
-74.4814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3655
Total magnetisation
0.6445
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

La5Pb4 LaGe LaPb

Computed at

2024-10-06 08:57:44.545916

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: agm072024902).

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 agm072024902
data_agm072024902
_cell_length_a     8.52432
_cell_length_b     8.52432
_cell_length_c     8.52432
_cell_angle_alpha  72.14602
_cell_angle_beta   72.14602
_cell_angle_gamma  72.14602
_cell_volume       545.51892
_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 0.67659 0.67659 0.67659 1.00000
  La2 La 0.32341 0.32341 0.32341 1.00000
  La3 La 0.16348 0.66905 0.89700 1.00000
  La4 La 0.66905 0.89700 0.16348 1.00000
  La5 La 0.89700 0.16348 0.66905 1.00000
  La6 La 0.83652 0.33095 0.10300 1.00000
  La7 La 0.33095 0.10300 0.83652 1.00000
  La8 La 0.10300 0.83652 0.33095 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.92060 0.52951 0.33433 1.00000
  Pb2 Pb 0.52951 0.33433 0.92060 1.00000
  Pb3 Pb 0.33433 0.92060 0.52951 1.00000
  Pb4 Pb 0.07940 0.47049 0.66567 1.00000
  Pb5 Pb 0.47049 0.66567 0.07940 1.00000
  Pb6 Pb 0.66567 0.07940 0.47049 1.00000
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