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CsSr2Li2Cl7

Alexandria ALEX

Alex-ID: agm004589059 · Space group: Imm2 (#44)

Basic Information

Formula
CsSr2Li2Cl7
Alex-ID
agm004589059
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
365.50
ų
Cell a
5.6782
Å
Cell b
5.7507
Å
Cell c
11.9003
Å
α angle
103.98
°
β angle
103.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSr2Li2Cl7
Cs
1.00 · 8.3%
Sr
2.00 · 16.7%
Li
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-2.4688
eV/atom
Corrected total energy
-46.4661
eV
Raw total energy
-46.4661
eV

Electronic Structure

Indirect band gap
5.0526
eV
Direct band gap
5.0536
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

CsSrCl3 SrCl2 LiCl

Computed at

2022-06-25 13:21:35.787882

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: agm004589059).

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 agm004589059
data_agm004589059
_cell_length_a     5.67819
_cell_length_b     5.75075
_cell_length_c     11.90027
_cell_angle_alpha  103.98233
_cell_angle_beta   103.80238
_cell_angle_gamma  90.00000
_cell_volume       365.50128
_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 1.00000 0.00204 1.00000 1.00000
  Sr1 Sr 0.37233 0.37198 0.74466 1.00000
  Sr2 Sr 0.62767 0.62732 0.25534 1.00000
  Li1 Li 0.25106 0.79328 0.50213 1.00000
  Li2 Li 0.74894 0.29115 0.49787 1.00000
  Cl1 Cl 0.36893 0.86736 0.73785 1.00000
  Cl2 Cl 0.75327 0.72087 0.50653 1.00000
  Cl3 Cl 0.13245 0.62441 0.26490 1.00000
  Cl4 Cl 0.63107 0.12950 0.26215 1.00000
  Cl5 Cl 0.24673 0.21434 0.49347 1.00000
  Cl6 Cl 0.86755 0.35951 0.73510 1.00000
  Cl7 Cl 0.50000 0.49792 0.00000 1.00000
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