Navigation

HEAS Data Platform · Materials Science Database

Cs3BrCl2

Alexandria ALEX

Alex-ID: agm034884172 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs3BrCl2
Alex-ID
agm034884172
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
277.44
ų
Cell a
5.0816
Å
Cell b
5.0816
Å
Cell c
11.3306
Å
α angle
77.02
°
β angle
102.98
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3BrCl2
Cs
3.00 · 50.0%
Br
1.00 · 16.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-2.0981
eV/atom
Corrected total energy
-19.3382
eV
Raw total energy
-19.3382
eV

Electronic Structure

Indirect band gap
4.6030
eV
Direct band gap
4.6030
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0503
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Cs3BrCl2

Computed at

2025-04-13 20:37:17

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: agm034884172).

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 agm034884172
data_agm034884172
_cell_length_a     5.08162
_cell_length_b     5.08162
_cell_length_c     11.33057
_cell_angle_alpha  77.02276
_cell_angle_beta   102.97724
_cell_angle_gamma  90.00650
_cell_volume       277.44289
_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 0.66990 0.33010 0.34185 1.00000
  Cs2 Cs 0.00119 0.99881 0.00000 1.00000
  Cs3 Cs 0.33043 0.66957 0.65814 1.00000
  Br1 Br 0.50167 0.49833 0.00001 1.00000
  Cl1 Cl 0.83593 0.16407 0.66779 1.00000
  Cl2 Cl 0.16451 0.83549 0.33219 1.00000
Get direct link