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Ag2I3Br4

Alexandria ALEX

Alex-ID: agm005651985 · Space group: C2/c (#15)

Basic Information

Formula
Ag2I3Br4
Alex-ID
agm005651985
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
797.46
ų
Cell a
10.1854
Å
Cell b
9.6675
Å
Cell c
9.6676
Å
α angle
81.53
°
β angle
113.75
°
γ angle
113.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2I3Br4
Ag
4.00 · 22.2%
I
6.00 · 33.3%
Br
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.1103
eV/atom
Corrected total energy
-36.0749
eV
Raw total energy
-36.0749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.0606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_746_spg15

Decomposition

I2Br IBr AgBr

Computed at

2023-06-26 21:32:05.191626

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: agm005651985).

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 agm005651985
data_agm005651985
_cell_length_a     10.18543
_cell_length_b     9.66754
_cell_length_c     9.66755
_cell_angle_alpha  81.52512
_cell_angle_beta   113.74704
_cell_angle_gamma  113.74546
_cell_volume       797.45679
_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 0.50266 0.88355 0.65732 1.00000
  Ag2 Ag 0.99733 0.34270 0.11645 1.00000
  Ag3 Ag 0.49734 0.11645 0.34268 1.00000
  Ag4 Ag 0.00267 0.65730 0.88355 1.00000
  I1 I 0.98925 0.95338 0.86529 1.00000
  I2 I 0.51075 0.13471 0.04662 1.00000
  I3 I 0.01075 0.04662 0.13471 1.00000
  I4 I 0.48925 0.86529 0.95338 1.00000
  I5 I 0.25000 0.41425 0.58574 1.00000
  I6 I 0.75000 0.58575 0.41426 1.00000
  Br1 Br 0.47299 0.14433 0.59613 1.00000
  Br2 Br 0.02701 0.40388 0.85566 1.00000
  Br3 Br 0.52701 0.85567 0.40387 1.00000
  Br4 Br 0.97299 0.59612 0.14434 1.00000
  Br5 Br 0.00991 0.78979 0.61317 1.00000
  Br6 Br 0.49008 0.38683 0.21021 1.00000
  Br7 Br 0.99009 0.21021 0.38683 1.00000
  Br8 Br 0.50992 0.61317 0.78979 1.00000
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