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CsAgBr3

Alexandria ALEX

Alex-ID: agm016515366 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
CsAgBr3
Alex-ID
agm016515366
Elements
3
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
699.39
ų
Cell a
8.0696
Å
Cell b
8.0883
Å
Cell c
10.7155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgBr3
Cs
4.00 · 20.0%
Ag
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.9060
eV/atom
Corrected total energy
-53.0257
eV
Raw total energy
-53.0257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
3.2160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_841_spg26

Decomposition

CsAgBr3

Computed at

2024-10-26 11:35:32.943508

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: agm016515366).

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 agm016515366
data_agm016515366
_cell_length_a     8.06963
_cell_length_b     8.08829
_cell_length_c     10.71547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       699.39317
_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 0.50157 0.50091 0.75000 1.00000
  Cs2 Cs 0.00157 0.99909 0.25000 1.00000
  Cs3 Cs 0.49843 0.49909 0.25000 1.00000
  Cs4 Cs 0.99843 0.00091 0.75000 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.50000 0.50000 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.72379 0.22417 0.49815 1.00000
  Br2 Br 0.22379 0.27583 0.99815 1.00000
  Br3 Br 0.22379 0.27583 0.50185 1.00000
  Br4 Br 0.27621 0.77583 0.99815 1.00000
  Br5 Br 0.27621 0.77583 0.50185 1.00000
  Br6 Br 0.77621 0.72417 0.00185 1.00000
  Br7 Br 0.77621 0.72417 0.49815 1.00000
  Br8 Br 0.72379 0.22417 0.00185 1.00000
  Br9 Br 0.99697 0.50260 0.75000 1.00000
  Br10 Br 0.49697 0.99740 0.25000 1.00000
  Br11 Br 0.00303 0.49740 0.25000 1.00000
  Br12 Br 0.50303 0.00260 0.75000 1.00000
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