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CsAgBr4

Alexandria ALEX

Alex-ID: agm005771268 · Space group: Immm (#71)

Basic Information

Formula
CsAgBr4
Alex-ID
agm005771268
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
523.81
ų
Cell a
7.3227
Å
Cell b
8.3080
Å
Cell c
10.2307
Å
α angle
113.96
°
β angle
110.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgBr4
Cs
2.00 · 16.7%
Ag
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.7239
eV/atom
Corrected total energy
-29.4854
eV
Raw total energy
-29.4854
eV

Electronic Structure

Indirect band gap
0.5450
eV
Direct band gap
0.7057
eV
DOS at Fermi level
-0.1960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2722_spg71

Decomposition

CsAgBr3 Br

Computed at

2023-07-27 09:34:40.400106

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: agm005771268).

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 agm005771268
data_agm005771268
_cell_length_a     7.32272
_cell_length_b     8.30798
_cell_length_c     10.23067
_cell_angle_alpha  113.95590
_cell_angle_beta   110.86550
_cell_angle_gamma  90.00000
_cell_volume       523.80896
_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 0.16770 0.16531 0.33063 1.00000
  Cs2 Cs 0.83230 0.83469 0.66937 1.00000
  Ag1 Ag 0.75591 0.49853 0.99707 1.00000
  Ag2 Ag 0.24409 0.50147 0.00293 1.00000
  Br1 Br 0.37994 0.38114 0.76228 1.00000
  Br2 Br 0.65879 0.30666 0.31392 1.00000
  Br3 Br 0.00000 0.25535 1.00000 1.00000
  Br4 Br 0.34121 0.99274 0.68608 1.00000
  Br5 Br 0.62006 0.61886 0.23772 1.00000
  Br6 Br 0.34121 0.69334 0.68608 1.00000
  Br7 Br 1.00000 0.74465 0.00000 1.00000
  Br8 Br 0.65879 0.00726 0.31392 1.00000
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