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Li8CeBi4

Alexandria ALEX

Alex-ID: agm097611087 · Space group: Pm (#6)

Basic Information

Formula
Li8CeBi4
Alex-ID
agm097611087
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
308.03
ų
Cell a
4.6971
Å
Cell b
8.2657
Å
Cell c
8.5270
Å
α angle
111.49
°
β angle
90.00
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8CeBi4
Li
8.00 · 61.5%
Ce
1.00 · 7.7%
Bi
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.5124
eV/atom
Corrected total energy
-43.4294
eV
Raw total energy
-43.4294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.8172
Total magnetisation
0.2557
μB

Additional Information

Prototype ID

AB4C8_1169_spg1

Decomposition

LiCeBi2 Li3CeBi2 Li3Bi

Computed at

2025-06-16 13:04:27

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: agm097611087).

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 agm097611087
data_agm097611087
_cell_length_a     4.69706
_cell_length_b     8.26569
_cell_length_c     8.52697
_cell_angle_alpha  111.49374
_cell_angle_beta   89.99606
_cell_angle_gamma  89.92507
_cell_volume       308.03221
_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 0.65403 0.17981 0.57813 1.00000
  Li2 Li 0.15433 0.10468 0.80112 1.00000
  Li3 Li 0.15365 0.61163 0.34001 1.00000
  Li4 Li 0.65228 0.60775 0.82582 1.00000
  Li5 Li 0.65333 0.37246 0.05174 1.00000
  Li6 Li 0.15325 0.40057 0.62060 1.00000
  Li7 Li 0.65495 0.80724 0.19842 1.00000
  Li8 Li 0.65451 0.82817 0.58132 1.00000
  Ce1 Ce 0.15413 0.17698 0.20257 1.00000
  Bi1 Bi 0.65473 0.99197 0.94551 1.00000
  Bi2 Bi 0.15447 0.97214 0.44683 1.00000
  Bi3 Bi 0.15284 0.49962 0.97645 1.00000
  Bi4 Bi 0.65350 0.44699 0.43149 1.00000
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