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Cs2KSrBr5

Alexandria ALEX

Alex-ID: agm005151644 · Space group: Immm (#71)

Basic Information

Formula
Cs2KSrBr5
Alex-ID
agm005151644
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
426.14
ų
Cell a
5.8436
Å
Cell b
8.2910
Å
Cell c
10.1530
Å
α angle
114.10
°
β angle
106.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KSrBr5
Cs
2.00 · 22.2%
K
1.00 · 11.1%
Sr
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-1.8298
eV/atom
Corrected total energy
-29.3373
eV
Raw total energy
-29.3372
eV

Electronic Structure

Indirect band gap
3.5999
eV
Direct band gap
3.6036
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Cs4SrBr6 CsSrBr3 KBr

Computed at

2023-01-09 09:51:57.245559

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: agm005151644).

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 agm005151644
data_agm005151644
_cell_length_a     5.84360
_cell_length_b     8.29100
_cell_length_c     10.15301
_cell_angle_alpha  114.09824
_cell_angle_beta   106.72490
_cell_angle_gamma  90.00000
_cell_volume       426.13759
_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 0.20629 0.20629 0.41258 1.00000
  Cs2 Cs 0.79371 0.79371 0.58742 1.00000
  K1 K 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.62485 0.86999 0.24971 1.00000
  Br2 Br 0.37515 0.13001 0.75029 1.00000
  Br3 Br 0.37515 0.62028 0.75029 1.00000
  Br4 Br 0.62485 0.37972 0.24971 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
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