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Cs2Br

Alexandria ALEX

Alex-ID: agm005541396 · Space group: Cmcm (#63)

Basic Information

Formula
Cs2Br
Alex-ID
agm005541396
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
431.08
ų
Cell a
5.2439
Å
Cell b
7.4959
Å
Cell c
11.2759
Å
α angle
90.00
°
β angle
103.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Br
Cs
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-1.1376
eV/atom
Corrected total energy
-13.5970
eV
Raw total energy
-13.5970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1140
eV
DOS at Fermi level
2.9515
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2_22_spg12

Decomposition

CsBr Cs

Computed at

2023-05-28 10:16:34.646340

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: agm005541396).

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 agm005541396
data_agm005541396
_cell_length_a     5.24387
_cell_length_b     7.49589
_cell_length_c     11.27589
_cell_angle_alpha  90.00000
_cell_angle_beta   103.44582
_cell_angle_gamma  90.00000
_cell_volume       431.07827
_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 0.68783 0.25000 0.37565 1.00000
  Cs2 Cs 0.92427 0.25000 0.84854 1.00000
  Cs3 Cs 0.07573 0.75000 0.15146 1.00000
  Cs4 Cs 0.31217 0.75000 0.62435 1.00000
  Br1 Br 0.30457 0.25000 0.60913 1.00000
  Br2 Br 0.69543 0.75000 0.39087 1.00000
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