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Cs3K3SrBr8

Alexandria ALEX

Alex-ID: agm044220680 · Space group: R-3m (#166)

Basic Information

Formula
Cs3K3SrBr8
Alex-ID
agm044220680
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
685.41
ų
Cell a
9.7344
Å
Cell b
9.7344
Å
Cell c
9.7299
Å
α angle
62.30
°
β angle
117.70
°
γ angle
117.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K3SrBr8
Cs
3.00 · 20.0%
K
3.00 · 20.0%
Sr
1.00 · 6.7%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.8394
eV/atom
Corrected total energy
-48.5398
eV
Raw total energy
-48.5398
eV

Electronic Structure

Indirect band gap
4.3357
eV
Direct band gap
4.3357
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Cs4SrBr6 CsSrBr3 KBr

Computed at

2025-02-02 06:33:37

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: agm044220680).

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 agm044220680
data_agm044220680
_cell_length_a     9.73438
_cell_length_b     9.73438
_cell_length_c     9.72992
_cell_angle_alpha  62.30301
_cell_angle_beta   117.69699
_cell_angle_gamma  117.70583
_cell_volume       685.41222
_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 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Cs3 Cs 0.50000 0.00000 0.50000 1.00000
  K1 K 0.00000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.24078 0.75922 0.75947 1.00000
  Br2 Br 0.75922 0.24078 0.24053 1.00000
  Br3 Br 0.77914 0.22086 0.79487 1.00000
  Br4 Br 0.22086 0.77914 0.20513 1.00000
  Br5 Br 0.20517 0.22085 0.22100 1.00000
  Br6 Br 0.79483 0.77915 0.77900 1.00000
  Br7 Br 0.77915 0.79483 0.22100 1.00000
  Br8 Br 0.22085 0.20517 0.77900 1.00000
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