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CsSrBiBr6

Alexandria ALEX

Alex-ID: agm005085752 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsSrBiBr6
Alex-ID
agm005085752
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
420.35
ų
Cell a
7.7965
Å
Cell b
7.7966
Å
Cell c
7.9850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrBiBr6
Cs
1.00 · 11.1%
Sr
1.00 · 11.1%
Bi
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.4669
eV/atom
Corrected total energy
-29.6660
eV
Raw total energy
-29.6660
eV

Electronic Structure

Indirect band gap
3.6542
eV
Direct band gap
3.6678
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3Bi2Br9 SrBr2 BiBr3

Computed at

2022-08-12 04:37:02.755641

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: agm005085752).

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 agm005085752
data_agm005085752
_cell_length_a     7.79652
_cell_length_b     7.79662
_cell_length_c     7.98501
_cell_angle_alpha  90.00192
_cell_angle_beta   90.00075
_cell_angle_gamma  59.99902
_cell_volume       420.34768
_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 0.99998 0.00000 0.99997 1.00000
  Sr1 Sr 0.66664 0.66667 0.50000 1.00000
  Bi1 Bi 0.33330 0.33334 0.50001 1.00000
  Br1 Br 0.01699 0.36503 0.28781 1.00000
  Br2 Br 0.36498 0.01700 0.71215 1.00000
  Br3 Br 0.61794 0.36500 0.71216 1.00000
  Br4 Br 0.01699 0.61797 0.71216 1.00000
  Br5 Br 0.36498 0.61801 0.28782 1.00000
  Br6 Br 0.61796 0.01703 0.28783 1.00000
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