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Cs2Br6Cl

Alexandria ALEX

Alex-ID: agm005774935 · Space group: P-1 (#2)

Basic Information

Formula
Cs2Br6Cl
Alex-ID
agm005774935
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
378.31
ų
Cell a
7.0010
Å
Cell b
17.4846
Å
Cell c
10.2824
Å
α angle
126.26
°
β angle
88.54
°
γ angle
139.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Br6Cl
Cs
2.00 · 22.2%
Br
6.00 · 66.7%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.9113
eV/atom
Corrected total energy
-21.2052
eV
Raw total energy
-21.2052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2155_spg2

Decomposition

CsBr2Cl CsBr3 Br

Computed at

2023-07-12 08:39:02.593673

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: agm005774935).

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 agm005774935
data_agm005774935
_cell_length_a     7.00102
_cell_length_b     17.48461
_cell_length_c     10.28243
_cell_angle_alpha  126.26256
_cell_angle_beta   88.54027
_cell_angle_gamma  139.72831
_cell_volume       378.30906
_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 0.29269 0.77345 0.02565 1.00000
  Cs2 Cs 0.70731 0.22655 0.97435 1.00000
  Br1 Br 0.52326 0.38617 0.98228 1.00000
  Br2 Br 0.47674 0.61383 0.01772 1.00000
  Br3 Br 0.65908 0.65679 0.65829 1.00000
  Br4 Br 0.48250 0.11798 0.49163 1.00000
  Br5 Br 0.51750 0.88202 0.50837 1.00000
  Br6 Br 0.34092 0.34321 0.34171 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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