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CsLi2Br3

Alexandria ALEX

Alex-ID: agm071274584 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CsLi2Br3
Alex-ID
agm071274584
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,717.69
ų
Cell a
11.9761
Å
Cell b
11.9761
Å
Cell c
11.9761
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLi2Br3
Cs
4.00 · 16.7%
Li
8.00 · 33.3%
Br
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1941
eV/atom
Formation energy
-1.4346
eV/atom
Corrected total energy
-73.2417
eV
Raw total energy
-73.2417
eV

Electronic Structure

Indirect band gap
4.1134
eV
Direct band gap
4.1134
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C3_752_spg212

Decomposition

CsLiBr2 LiBr

Computed at

2024-08-07 00:16:14.787199

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: agm071274584).

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 agm071274584
data_agm071274584
_cell_length_a     11.97609
_cell_length_b     11.97609
_cell_length_c     11.97609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1717.69300
_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 0.62500 0.62500 0.62500 1.00000
  Cs2 Cs 0.87500 0.37500 0.12500 1.00000
  Cs3 Cs 0.37500 0.12500 0.87500 1.00000
  Cs4 Cs 0.12500 0.87500 0.37500 1.00000
  Li1 Li 0.06593 0.06593 0.06593 1.00000
  Li2 Li 0.43407 0.93407 0.56593 1.00000
  Li3 Li 0.93407 0.56593 0.43407 1.00000
  Li4 Li 0.56593 0.43407 0.93407 1.00000
  Li5 Li 0.31593 0.81593 0.68407 1.00000
  Li6 Li 0.18407 0.18407 0.18407 1.00000
  Li7 Li 0.81593 0.68407 0.31593 1.00000
  Li8 Li 0.68407 0.31593 0.81593 1.00000
  Br1 Br 0.12500 0.25457 0.99543 1.00000
  Br2 Br 0.37500 0.74543 0.49543 1.00000
  Br3 Br 0.87500 0.75457 0.50457 1.00000
  Br4 Br 0.62500 0.24543 0.00457 1.00000
  Br5 Br 0.99543 0.12500 0.25457 1.00000
  Br6 Br 0.49543 0.37500 0.74543 1.00000
  Br7 Br 0.50457 0.87500 0.75457 1.00000
  Br8 Br 0.00457 0.62500 0.24543 1.00000
  Br9 Br 0.25457 0.99543 0.12500 1.00000
  Br10 Br 0.74543 0.49543 0.37500 1.00000
  Br11 Br 0.75457 0.50457 0.87500 1.00000
  Br12 Br 0.24543 0.00457 0.62500 1.00000
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