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CsSr3Al5(S5Br)2

Alexandria ALEX

Alex-ID: agm010850864 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsSr3Al5(S5Br)2
Alex-ID
agm010850864
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
574.44
ų
Cell a
8.8605
Å
Cell b
8.8790
Å
Cell c
9.6401
Å
α angle
116.23
°
β angle
118.73
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSr3Al5(S5Br)2
Cs
1.00 · 4.8%
Sr
3.00 · 14.3%
Al
5.00 · 23.8%
S
10.00 · 47.6%
Br
2.00 · 9.5%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-1.8173
eV/atom
Corrected total energy
-107.4356
eV
Raw total energy
-100.8010
eV

Electronic Structure

Indirect band gap
3.5980
eV
Direct band gap
3.6296
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5E10_2_spg1

Decomposition

Cs4SrBr6 CsSrBr3 Sr(AlS2)2

Computed at

2024-04-21 08:07:21.895357

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: agm010850864).

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 agm010850864
data_agm010850864
_cell_length_a     8.86045
_cell_length_b     8.87901
_cell_length_c     9.64011
_cell_angle_alpha  116.23158
_cell_angle_beta   118.72881
_cell_angle_gamma  89.98714
_cell_volume       574.43615
_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 0.51973 0.13780 0.76956 1.00000
  Sr1 Sr 0.25324 0.72905 0.80833 1.00000
  Sr2 Sr 0.82879 0.79916 0.22414 1.00000
  Sr3 Sr 0.27343 0.44834 0.19242 1.00000
  Al1 Al 0.93191 0.14678 0.67541 1.00000
  Al2 Al 0.76025 0.51350 0.67233 1.00000
  Al3 Al 0.87258 0.25385 0.34188 1.00000
  Al4 Al 0.49396 0.06892 0.31912 1.00000
  Al5 Al 0.00403 0.98781 0.00576 1.00000
  S1 S 0.66869 0.94307 0.47618 1.00000
  S2 S 0.86846 0.52980 0.50705 1.00000
  S3 S 0.05966 0.15751 0.52378 1.00000
  S4 S 0.47599 0.33962 0.48093 1.00000
  S5 S 0.92693 0.41232 0.86148 1.00000
  S6 S 0.59587 0.05501 0.13853 1.00000
  S7 S 0.12264 0.05928 0.86924 1.00000
  S8 S 0.74626 0.77851 0.85378 1.00000
  S9 S 0.96837 0.24829 0.16127 1.00000
  S10 S 0.21978 0.87650 0.14458 1.00000
  Br1 Br 0.46404 0.53824 0.01370 1.00000
  Br2 Br 0.19540 0.72666 0.46053 1.00000
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