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Cs3Li2Br

Alexandria ALEX

Alex-ID: agm072022902 · Space group: Cm (#8)

Basic Information

Formula
Cs3Li2Br
Alex-ID
agm072022902
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
382.96
ų
Cell a
5.2573
Å
Cell b
5.3770
Å
Cell c
13.8006
Å
α angle
101.00
°
β angle
90.14
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Li2Br
Cs
3.00 · 50.0%
Li
2.00 · 33.3%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
-0.4336
eV/atom
Corrected total energy
-10.6714
eV
Raw total energy
-10.6714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
3.5452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6684_spg8

Decomposition

Cs Li CsBr

Computed at

2025-04-13 19:27:54

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: agm072022902).

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 agm072022902
data_agm072022902
_cell_length_a     5.25726
_cell_length_b     5.37700
_cell_length_c     13.80064
_cell_angle_alpha  100.99627
_cell_angle_beta   90.14186
_cell_angle_gamma  90.08866
_cell_volume       382.95551
_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 0.07587 0.36480 0.38635 1.00000
  Cs2 Cs 0.58661 0.70172 0.07351 1.00000
  Cs3 Cs 0.58174 0.00631 0.67793 1.00000
  Li1 Li 0.08261 0.57294 0.81306 1.00000
  Li2 Li 0.08578 0.13126 0.93177 1.00000
  Br1 Br 0.08738 0.22297 0.11738 1.00000
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