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Cs3Rb3SrBr8

Alexandria ALEX

Alex-ID: agm061549385 · Space group: R-3m (#166)

Basic Information

Formula
Cs3Rb3SrBr8
Alex-ID
agm061549385
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
726.08
ų
Cell a
9.9904
Å
Cell b
9.9904
Å
Cell c
9.9904
Å
α angle
61.33
°
β angle
61.33
°
γ angle
61.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb3SrBr8
Cs
3.00 · 20.0%
Rb
3.00 · 20.0%
Sr
1.00 · 6.7%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.8467
eV/atom
Corrected total energy
-48.2451
eV
Raw total energy
-48.2451
eV

Electronic Structure

Indirect band gap
4.3272
eV
Direct band gap
4.3272
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Rb6SrBr8 Cs4SrBr6 RbBr

Computed at

2024-12-04 23:31:53

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: agm061549385).

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 agm061549385
data_agm061549385
_cell_length_a     9.99037
_cell_length_b     9.99037
_cell_length_c     9.99037
_cell_angle_alpha  61.32580
_cell_angle_beta   61.32580
_cell_angle_gamma  61.32580
_cell_volume       726.07535
_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
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.24489 0.24489 0.24489 1.00000
  Br2 Br 0.75511 0.75511 0.75511 1.00000
  Br3 Br 0.78303 0.78303 0.20849 1.00000
  Br4 Br 0.21697 0.21697 0.79151 1.00000
  Br5 Br 0.20849 0.78303 0.78303 1.00000
  Br6 Br 0.79151 0.21697 0.21697 1.00000
  Br7 Br 0.78303 0.20849 0.78303 1.00000
  Br8 Br 0.21697 0.79151 0.21697 1.00000
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