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CsSrBrCl2

Alexandria ALEX

Alex-ID: agm073553974 · Space group: P1 (#1)

Basic Information

Formula
CsSrBrCl2
Alex-ID
agm073553974
Elements
4
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
583.27
ų
Cell a
8.2009
Å
Cell b
8.1447
Å
Cell c
10.0799
Å
α angle
89.94
°
β angle
89.85
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrBrCl2
Cs
3.00 · 20.0%
Sr
3.00 · 20.0%
Br
3.00 · 20.0%
Cl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.4405
eV/atom
Corrected total energy
-56.7872
eV
Raw total energy
-56.7872
eV

Electronic Structure

Indirect band gap
4.7501
eV
Direct band gap
4.7552
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2463_spg1

Decomposition

CsSrCl3 Cs4SrBr6 SrCl2

Computed at

2024-12-31 01:59:30

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: agm073553974).

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 agm073553974
data_agm073553974
_cell_length_a     8.20090
_cell_length_b     8.14468
_cell_length_c     10.07995
_cell_angle_alpha  89.93652
_cell_angle_beta   89.85487
_cell_angle_gamma  119.96665
_cell_volume       583.26680
_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 0.99829 0.41571 0.50854 1.00000
  Cs2 Cs 0.63505 0.73087 0.83277 1.00000
  Cs3 Cs 0.32124 0.03540 0.16933 1.00000
  Sr1 Sr 0.96063 0.35094 0.00431 1.00000
  Sr2 Sr 0.68349 0.71227 0.33451 1.00000
  Sr3 Sr 0.32211 0.07305 0.66963 1.00000
  Br1 Br 0.53806 0.92580 0.50323 1.00000
  Br2 Br 0.09570 0.71133 0.83699 1.00000
  Br3 Br 0.32119 0.53895 0.17045 1.00000
  Cl1 Cl 0.54574 0.43649 0.54651 1.00000
  Cl2 Cl 0.60045 0.17299 0.87441 1.00000
  Cl3 Cl 0.78674 0.45941 0.20838 1.00000
  Cl4 Cl 0.11858 0.23351 0.79352 1.00000
  Cl5 Cl 0.04371 0.90522 0.46419 1.00000
  Cl6 Cl 0.85730 0.99306 0.12844 1.00000
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