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Cs4LiBi8

Alexandria ALEX

Alex-ID: agm097630693 · Space group: P6/mmm (#191)

Basic Information

Formula
Cs4LiBi8
Alex-ID
agm097630693
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
628.63
ų
Cell a
10.7889
Å
Cell b
10.7889
Å
Cell c
6.2361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4LiBi8
Cs
4.00 · 30.8%
Li
1.00 · 7.7%
Bi
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.2518
eV/atom
Corrected total energy
-39.6611
eV
Raw total energy
-39.6611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

CsBi2 Li3Bi CsBi

Computed at

2025-06-16 13:48:13

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: agm097630693).

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 agm097630693
data_agm097630693
_cell_length_a     10.78894
_cell_length_b     10.78894
_cell_length_c     6.23605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       628.63402
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.16720 0.33440 0.50000 1.00000
  Bi2 Bi 0.16720 0.83280 0.50000 1.00000
  Bi3 Bi 0.66667 0.33333 0.50000 1.00000
  Bi4 Bi 0.66560 0.83280 0.50000 1.00000
  Bi5 Bi 0.33440 0.16720 0.50000 1.00000
  Bi6 Bi 0.33333 0.66667 0.50000 1.00000
  Bi7 Bi 0.83280 0.16720 0.50000 1.00000
  Bi8 Bi 0.83280 0.66560 0.50000 1.00000
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