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CsAg2IrBr8

Alexandria ALEX

Alex-ID: agm004907765 · Space group: C2/m (#12)

Basic Information

Formula
CsAg2IrBr8
Alex-ID
agm004907765
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.13
ų
Cell a
6.4836
Å
Cell b
6.4868
Å
Cell c
10.8591
Å
α angle
90.32
°
β angle
90.73
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAg2IrBr8
Cs
1.00 · 8.3%
Ag
2.00 · 16.7%
Ir
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.4700
eV/atom
Corrected total energy
-34.4427
eV
Raw total energy
-34.4427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
14.2788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_188_spg12

Decomposition

Ag6IrBr12 CsAgBr3 Br IrBr3

Computed at

2022-08-10 12:58:20.174943

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: agm004907765).

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 agm004907765
data_agm004907765
_cell_length_a     6.48361
_cell_length_b     6.48676
_cell_length_c     10.85915
_cell_angle_alpha  90.31796
_cell_angle_beta   90.72805
_cell_angle_gamma  68.57923
_cell_volume       425.12800
_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 0.68177 0.68247 0.80991 1.00000
  Ag2 Ag 0.31823 0.31753 0.19009 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.25863 0.78390 0.16490 1.00000
  Br2 Br 0.77087 0.77007 0.03087 1.00000
  Br3 Br 0.78630 0.25601 0.16444 1.00000
  Br4 Br 0.74137 0.21610 0.83510 1.00000
  Br5 Br 0.22913 0.22993 0.96913 1.00000
  Br6 Br 0.21370 0.74399 0.83556 1.00000
  Br7 Br 0.66218 0.67002 0.57942 1.00000
  Br8 Br 0.33782 0.32998 0.42058 1.00000
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