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Cs3(LiBi)2

Alexandria ALEX

Alex-ID: agm008917708 · Space group: Cmcm (#63)

Basic Information

Formula
Cs3(LiBi)2
Alex-ID
agm008917708
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
602.35
ų
Cell a
14.7474
Å
Cell b
14.7474
Å
Cell c
7.8896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(LiBi)2
Cs
6.00 · 42.9%
Li
4.00 · 28.6%
Bi
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.3229
eV/atom
Corrected total energy
-32.8384
eV
Raw total energy
-32.8384
eV

Electronic Structure

Indirect band gap
0.0034
eV
Direct band gap
0.0047
eV
DOS at Fermi level
2.3171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_961_spg63

Decomposition

Cs5Bi4 CsLi2Bi Cs3Bi

Computed at

2024-03-17 07:50:24.585527

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: agm008917708).

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 agm008917708
data_agm008917708
_cell_length_a     14.74744
_cell_length_b     14.74744
_cell_length_c     7.88964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.44906
_cell_volume       602.34761
_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 0.66276 0.33724 0.75000 1.00000
  Cs2 Cs 0.33724 0.66276 0.25000 1.00000
  Cs3 Cs 0.07158 0.92842 0.48273 1.00000
  Cs4 Cs 0.92842 0.07158 0.51727 1.00000
  Cs5 Cs 0.92842 0.07158 0.98273 1.00000
  Cs6 Cs 0.07158 0.92842 0.01727 1.00000
  Li1 Li 0.22703 0.77297 0.06500 1.00000
  Li2 Li 0.77297 0.22703 0.93500 1.00000
  Li3 Li 0.77297 0.22703 0.56500 1.00000
  Li4 Li 0.22703 0.77297 0.43500 1.00000
  Bi1 Bi 0.72085 0.27915 0.25000 1.00000
  Bi2 Bi 0.27915 0.72085 0.75000 1.00000
  Bi3 Bi 0.49181 0.50819 0.25000 1.00000
  Bi4 Bi 0.50819 0.49181 0.75000 1.00000
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