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CsAg2IBr8

Alexandria ALEX

Alex-ID: agm004907810 · Space group: P-1 (#2)

Basic Information

Formula
CsAg2IBr8
Alex-ID
agm004907810
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
475.04
ų
Cell a
7.9110
Å
Cell b
7.0772
Å
Cell c
11.7354
Å
α angle
92.20
°
β angle
48.97
°
γ angle
103.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAg2IBr8
Cs
1.00 · 8.3%
Ag
2.00 · 16.7%
I
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.4297
eV/atom
Corrected total energy
-26.6487
eV
Raw total energy
-26.6487
eV

Electronic Structure

Indirect band gap
1.1648
eV
Direct band gap
1.1915
eV
DOS at Fermi level
-0.0087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_367_spg2

Decomposition

CsIBr4 Br AgBr

Computed at

2022-08-10 14:24:10.519381

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: agm004907810).

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 agm004907810
data_agm004907810
_cell_length_a     7.91102
_cell_length_b     7.07724
_cell_length_c     11.73535
_cell_angle_alpha  92.20120
_cell_angle_beta   48.96511
_cell_angle_gamma  103.78839
_cell_volume       475.03837
_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 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.28927 0.49434 0.67083 1.00000
  Ag2 Ag 0.71073 0.50566 0.32917 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.10590 0.79798 0.12943 1.00000
  Br2 Br 0.44064 0.50810 0.12489 1.00000
  Br3 Br 0.69488 0.12690 0.27246 1.00000
  Br4 Br 0.89410 0.20202 0.87057 1.00000
  Br5 Br 0.55936 0.49190 0.87511 1.00000
  Br6 Br 0.30512 0.87310 0.72754 1.00000
  Br7 Br 0.29933 0.53252 0.43316 1.00000
  Br8 Br 0.70067 0.46748 0.56684 1.00000
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