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Cs3Ag2Br2Cl3

Alexandria ALEX

Alex-ID: agm004487653 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs3Ag2Br2Cl3
Alex-ID
agm004487653
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
383.61
ų
Cell a
5.2543
Å
Cell b
5.2543
Å
Cell c
14.3833
Å
α angle
100.52
°
β angle
100.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ag2Br2Cl3
Cs
3.00 · 30.0%
Ag
2.00 · 20.0%
Br
2.00 · 20.0%
Cl
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.4829
eV/atom
Corrected total energy
-30.2080
eV
Raw total energy
-30.2080
eV

Electronic Structure

Indirect band gap
1.7847
eV
Direct band gap
2.5050
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

CsAg2Br3 Cs2AgBr3 Cs2AgCl3

Computed at

2022-06-17 12:33:22.310653

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: agm004487653).

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 agm004487653
data_agm004487653
_cell_length_a     5.25430
_cell_length_b     5.25430
_cell_length_c     14.38332
_cell_angle_alpha  100.52431
_cell_angle_beta   100.52431
_cell_angle_gamma  90.00000
_cell_volume       383.61409
_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 0.63268 0.63268 0.26537 1.00000
  Cs2 Cs 0.36732 0.36732 0.73463 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.78734 0.78734 0.57469 1.00000
  Ag2 Ag 0.21266 0.21266 0.42531 1.00000
  Br1 Br 0.75000 0.25000 0.50000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.87931 0.87931 0.75861 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
  Cl3 Cl 0.12069 0.12069 0.24139 1.00000
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