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Cs2Br

Alexandria ALEX

Alex-ID: agm010171995 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Br
Alex-ID
agm010171995
Elements
2
Sites
3
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.44
ų
Cell a
9.5085
Å
Cell b
9.5085
Å
Cell c
9.5085
Å
α angle
32.00
°
β angle
32.00
°
γ angle
32.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Br
Cs
2.00 · 66.7%
Br
1.00 · 33.3%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-1.1441
eV/atom
Corrected total energy
-6.8180
eV
Raw total energy
-6.8180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
1.5706
Total magnetisation
0.0486
μB

Additional Information

Prototype ID

AB2_1027_spg8

Decomposition

CsBr Cs

Computed at

2025-04-14 23:36:54

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: agm010171995).

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 agm010171995
data_agm010171995
_cell_length_a     9.50852
_cell_length_b     9.50852
_cell_length_c     9.50852
_cell_angle_alpha  31.99578
_cell_angle_beta   31.99578
_cell_angle_gamma  31.99578
_cell_volume       214.44109
_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 0.24610 0.24610 0.24610 1.00000
  Cs2 Cs 0.75390 0.75390 0.75390 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
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