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Ag3IBrF

Alexandria ALEX

Alex-ID: agm005029993 · Space group: C2/m (#12)

Basic Information

Formula
Ag3IBrF
Alex-ID
agm005029993
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.91
ų
Cell a
4.6873
Å
Cell b
7.9282
Å
Cell c
9.2174
Å
α angle
113.28
°
β angle
90.00
°
γ angle
107.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3IBrF
Ag
6.00 · 50.0%
I
2.00 · 16.7%
Br
2.00 · 16.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.5691
eV/atom
Corrected total energy
-33.2241
eV
Raw total energy
-33.2241
eV

Electronic Structure

Indirect band gap
0.8155
eV
Direct band gap
0.9565
eV
DOS at Fermi level
-0.1325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_485_spg71

Decomposition

AgIF6 Ag2F AgI AgBr

Computed at

2022-07-05 19:48:50.945557

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: agm005029993).

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 agm005029993
data_agm005029993
_cell_length_a     4.68726
_cell_length_b     7.92823
_cell_length_c     9.21743
_cell_angle_alpha  113.28128
_cell_angle_beta   90.00000
_cell_angle_gamma  107.19385
_cell_volume       297.90699
_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 0.84030 0.68060 0.13436 1.00000
  Ag2 Ag 0.81986 0.63973 0.56523 1.00000
  Ag3 Ag 0.55407 0.10814 0.24402 1.00000
  Ag4 Ag 0.18014 0.36027 0.43477 1.00000
  Ag5 Ag 0.44593 0.89186 0.75598 1.00000
  Ag6 Ag 0.15970 0.31940 0.86564 1.00000
  I1 I 0.64452 0.28903 0.60005 1.00000
  I2 I 0.35548 0.71097 0.39995 1.00000
  Br1 Br 0.35719 0.71437 0.96109 1.00000
  Br2 Br 0.64281 0.28563 0.03891 1.00000
  F1 F 0.01019 0.02039 0.25530 1.00000
  F2 F 0.98981 0.97961 0.74470 1.00000
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