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Ag5(I2Br)2

Alexandria ALEX

Alex-ID: agm005684231 · Space group: R-3m (#166)

Basic Information

Formula
Ag5(I2Br)2
Alex-ID
agm005684231
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
353.28
ų
Cell a
4.3710
Å
Cell b
4.3710
Å
Cell c
21.5000
Å
α angle
84.17
°
β angle
84.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(I2Br)2
Ag
5.00 · 45.5%
I
4.00 · 36.4%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.2135
eV/atom
Corrected total energy
-26.1512
eV
Raw total energy
-26.1512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_333_spg166

Decomposition

AgI I AgBr

Computed at

2023-06-21 10:12:53.782932

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: agm005684231).

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 agm005684231
data_agm005684231
_cell_length_a     4.37099
_cell_length_b     4.37099
_cell_length_c     21.49996
_cell_angle_alpha  84.16585
_cell_angle_beta   84.16590
_cell_angle_gamma  59.99991
_cell_volume       353.27697
_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
  Ag1 Ag 0.21776 0.21776 0.34671 1.00000
  Ag2 Ag 0.38222 0.38222 0.85333 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 0.61778 0.61778 0.14667 1.00000
  Ag5 Ag 0.78224 0.78224 0.65329 1.00000
  I1 I 0.30364 0.30364 0.08909 1.00000
  I2 I 0.42607 0.42607 0.72177 1.00000
  I3 I 0.57393 0.57393 0.27823 1.00000
  I4 I 0.69636 0.69636 0.91091 1.00000
  Br1 Br 0.85701 0.85701 0.42896 1.00000
  Br2 Br 0.14299 0.14299 0.57104 1.00000
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