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Cs4SrCl8

Alexandria ALEX

Alex-ID: agm097726331 · Space group: Cm (#8)

Basic Information

Formula
Cs4SrCl8
Alex-ID
agm097726331
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
564.13
ų
Cell a
4.7581
Å
Cell b
13.4010
Å
Cell c
12.6036
Å
α angle
45.74
°
β angle
79.18
°
γ angle
79.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4SrCl8
Cs
4.00 · 30.8%
Sr
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-2.1447
eV/atom
Corrected total energy
-43.0272
eV
Raw total energy
-43.0272
eV

Electronic Structure

Indirect band gap
2.0844
eV
Direct band gap
2.0982
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1826
μB

Additional Information

Prototype ID

AB4C8_1152_spg1

Decomposition

CsCl3 Cs4SrCl6 CsSrCl3

Computed at

2025-06-21 01:55:11

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: agm097726331).

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 agm097726331
data_agm097726331
_cell_length_a     4.75815
_cell_length_b     13.40097
_cell_length_c     12.60362
_cell_angle_alpha  45.73947
_cell_angle_beta   79.18012
_cell_angle_gamma  79.82020
_cell_volume       564.12870
_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 0.98639 0.04268 0.13864 1.00000
  Cs2 Cs 0.80951 0.50396 0.03182 1.00000
  Cs3 Cs 0.10442 0.49973 0.44409 1.00000
  Cs4 Cs 0.26680 0.10491 0.51343 1.00000
  Sr1 Sr 0.66136 0.87032 0.95970 1.00000
  Cl1 Cl 0.38735 0.23479 0.14550 1.00000
  Cl2 Cl 0.19953 0.68307 0.07114 1.00000
  Cl3 Cl 0.48324 0.57211 0.61942 1.00000
  Cl4 Cl 0.12239 0.06159 0.84568 1.00000
  Cl5 Cl 0.55615 0.80215 0.23964 1.00000
  Cl6 Cl 0.70466 0.34577 0.39674 1.00000
  Cl7 Cl 0.44102 0.41684 0.85828 1.00000
  Cl8 Cl 0.77717 0.86208 0.73591 1.00000
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