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CsSrI2Br

Alexandria ALEX

Alex-ID: agm040537090 · Space group: C2/c (#15)

Basic Information

Formula
CsSrI2Br
Alex-ID
agm040537090
Elements
4
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
492.09
ų
Cell a
8.7711
Å
Cell b
8.7711
Å
Cell c
8.8772
Å
α angle
59.54
°
β angle
120.46
°
γ angle
116.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrI2Br
Cs
2.00 · 20.0%
Sr
2.00 · 20.0%
I
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-1.7681
eV/atom
Corrected total energy
-32.3190
eV
Raw total energy
-32.3190
eV

Electronic Structure

Indirect band gap
3.9632
eV
Direct band gap
3.9632
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_4_spg108

Decomposition

Cs4SrI6 CsSrI3 SrBr2

Computed at

2025-03-14 11:05:15

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: agm040537090).

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 agm040537090
data_agm040537090
_cell_length_a     8.77109
_cell_length_b     8.77109
_cell_length_c     8.87723
_cell_angle_alpha  59.54267
_cell_angle_beta   120.45733
_cell_angle_gamma  116.00736
_cell_volume       492.08616
_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 0.70979 0.70979 0.25000 1.00000
  Cs2 Cs 0.29021 0.29021 0.75000 1.00000
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  I1 I 0.82400 0.26456 0.73158 1.00000
  I2 I 0.73544 0.17600 0.23158 1.00000
  I3 I 0.17600 0.73544 0.26842 1.00000
  I4 I 0.26456 0.82400 0.76842 1.00000
  Br1 Br 0.31238 0.31238 0.25000 1.00000
  Br2 Br 0.68762 0.68762 0.75000 1.00000
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