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La8Ge3Bi5

Alexandria ALEX

Alex-ID: agm009584584 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La8Ge3Bi5
Alex-ID
agm009584584
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
550.18
ų
Cell a
9.2403
Å
Cell b
9.2403
Å
Cell c
9.2403
Å
α angle
59.39
°
β angle
59.39
°
γ angle
59.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ge3Bi5
La
8.00 · 50.0%
Ge
3.00 · 18.8%
Bi
5.00 · 31.3%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.8823
eV/atom
Corrected total energy
-86.7928
eV
Raw total energy
-86.7928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

LaGe LaBi

Computed at

2024-03-25 22:46:24.349621

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: agm009584584).

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 agm009584584
data_agm009584584
_cell_length_a     9.24030
_cell_length_b     9.24030
_cell_length_c     9.24030
_cell_angle_alpha  59.39336
_cell_angle_beta   59.39336
_cell_angle_gamma  59.39336
_cell_volume       550.18053
_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 0.76388 0.25001 0.25001 1.00000
  La2 La 0.25001 0.76388 0.25001 1.00000
  La3 La 0.25001 0.25001 0.76388 1.00000
  La4 La 0.75642 0.75642 0.75642 1.00000
  La5 La 0.23612 0.74999 0.74999 1.00000
  La6 La 0.74999 0.23612 0.74999 1.00000
  La7 La 0.74999 0.74999 0.23612 1.00000
  La8 La 0.24358 0.24358 0.24358 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Bi4 Bi 0.50000 0.50000 0.00000 1.00000
  Bi5 Bi 0.50000 0.50000 0.50000 1.00000
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