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Cs2BiBr6

Alexandria ALEX

Alex-ID: agm003485239 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Cs2BiBr6
Alex-ID
agm003485239
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
934.64
ų
Cell a
7.8062
Å
Cell b
7.8062
Å
Cell c
15.3377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BiBr6
Cs
4.00 · 22.2%
Bi
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
-1.0558
eV/atom
Corrected total energy
-50.2658
eV
Raw total energy
-50.2658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
27.5467
Total magnetisation
0.0134
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

CsBr3 Cs3Bi2Br9

Computed at

2022-02-23 12:58:40.420677

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: agm003485239).

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 agm003485239
data_agm003485239
_cell_length_a     7.80623
_cell_length_b     7.80623
_cell_length_c     15.33771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       934.63718
_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 0.00000 0.00000 0.33423 1.00000
  Cs2 Cs 0.50000 0.50000 0.83423 1.00000
  Cs3 Cs 0.50000 0.50000 0.16577 1.00000
  Cs4 Cs 0.00000 0.00000 0.66577 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.32381 0.32381 0.36802 1.00000
  Br2 Br 0.67619 0.67619 0.36802 1.00000
  Br3 Br 0.17619 0.82381 0.86802 1.00000
  Br4 Br 0.82381 0.17619 0.86802 1.00000
  Br5 Br 0.17619 0.82381 0.13198 1.00000
  Br6 Br 0.82381 0.17619 0.13198 1.00000
  Br7 Br 0.32381 0.32381 0.63198 1.00000
  Br8 Br 0.67619 0.67619 0.63198 1.00000
  Br9 Br 0.25394 0.25394 0.00000 1.00000
  Br10 Br 0.74606 0.74606 0.00000 1.00000
  Br11 Br 0.24606 0.75394 0.50000 1.00000
  Br12 Br 0.75394 0.24606 0.50000 1.00000
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