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CsLi2SCl

Alexandria ALEX

Alex-ID: agm005010463 · Space group: P2_1/m (#11)

Basic Information

Formula
CsLi2SCl
Alex-ID
agm005010463
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
269.89
ų
Cell a
4.3299
Å
Cell b
7.5742
Å
Cell c
8.5633
Å
α angle
106.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLi2SCl
Cs
2.00 · 20.0%
Li
4.00 · 40.0%
S
2.00 · 20.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-1.7334
eV/atom
Corrected total energy
-37.4644
eV
Raw total energy
-36.1374
eV

Electronic Structure

Indirect band gap
2.7251
eV
Direct band gap
2.7673
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

CsCl Li2S

Computed at

2022-08-04 11:56:32.414398

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: agm005010463).

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 agm005010463
data_agm005010463
_cell_length_a     4.32986
_cell_length_b     7.57417
_cell_length_c     8.56334
_cell_angle_alpha  106.04714
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.89314
_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 0.25000 0.06277 0.78470 1.00000
  Cs2 Cs 0.75000 0.93723 0.21530 1.00000
  Li1 Li 0.75000 0.48087 0.35523 1.00000
  Li2 Li 0.25000 0.51913 0.64477 1.00000
  Li3 Li 0.75000 0.52760 0.90058 1.00000
  Li4 Li 0.25000 0.47240 0.09942 1.00000
  S1 S 0.25000 0.67604 0.92137 1.00000
  S2 S 0.75000 0.32396 0.07863 1.00000
  Cl1 Cl 0.25000 0.66177 0.42210 1.00000
  Cl2 Cl 0.75000 0.33823 0.57790 1.00000
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