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Li2(CeBi2)3

Alexandria ALEX

Alex-ID: agm003348432 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2(CeBi2)3
Alex-ID
agm003348432
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
330.41
ų
Cell a
4.7513
Å
Cell b
4.7513
Å
Cell c
15.0169
Å
α angle
99.10
°
β angle
99.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(CeBi2)3
Li
2.00 · 18.2%
Ce
3.00 · 27.3%
Bi
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.4567
eV/atom
Corrected total energy
-49.9390
eV
Raw total energy
-49.9390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
21.7308
Total magnetisation
2.2256
μB

Additional Information

Prototype ID

A2B3C6_88_spg12

Decomposition

LiCeBi2 CeBi2

Computed at

2023-03-26 03:29:25.868475

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: agm003348432).

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 agm003348432
data_agm003348432
_cell_length_a     4.75127
_cell_length_b     4.75127
_cell_length_c     15.01685
_cell_angle_alpha  99.10232
_cell_angle_beta   99.10232
_cell_angle_gamma  90.00000
_cell_volume       330.40628
_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 0.36829 0.36829 0.73659 1.00000
  Li2 Li 0.63171 0.63171 0.26341 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.82886 0.82886 0.65773 1.00000
  Ce3 Ce 0.17114 0.17114 0.34227 1.00000
  Bi1 Bi 0.08026 0.58026 0.16052 1.00000
  Bi2 Bi 0.58026 0.08026 0.16052 1.00000
  Bi3 Bi 0.91974 0.41974 0.83948 1.00000
  Bi4 Bi 0.41974 0.91974 0.83948 1.00000
  Bi5 Bi 0.71905 0.71905 0.43809 1.00000
  Bi6 Bi 0.28095 0.28095 0.56191 1.00000
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