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Ag4I8F

Alexandria ALEX

Alex-ID: agm098104932 · Space group: Pm (#6)

Basic Information

Formula
Ag4I8F
Alex-ID
agm098104932
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
616.16
ų
Cell a
12.2331
Å
Cell b
4.1969
Å
Cell c
13.1360
Å
α angle
90.00
°
β angle
113.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4I8F
Ag
4.00 · 30.8%
I
8.00 · 61.5%
F
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1429
eV/atom
Formation energy
-0.1991
eV/atom
Corrected total energy
-27.8145
eV
Raw total energy
-27.8145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1217_spg1

Decomposition

AgI IF5 I

Computed at

2025-06-15 10:20:32

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: agm098104932).

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 agm098104932
data_agm098104932
_cell_length_a     12.23312
_cell_length_b     4.19689
_cell_length_c     13.13597
_cell_angle_alpha  90.00000
_cell_angle_beta   113.98987
_cell_angle_gamma  90.00000
_cell_volume       616.15721
_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 0.94783 0.50000 0.94419 1.00000
  Ag2 Ag 0.53020 0.50000 0.99434 1.00000
  Ag3 Ag 0.53431 0.50000 0.51656 1.00000
  Ag4 Ag 0.96303 0.50000 0.52079 1.00000
  I1 I 0.80514 0.00000 0.13835 1.00000
  I2 I 0.42248 0.00000 0.07836 1.00000
  I3 I 0.43453 0.00000 0.59723 1.00000
  I4 I 0.96892 0.00000 0.67689 1.00000
  I5 I 0.98123 0.00000 0.37787 1.00000
  I6 I 0.63446 0.00000 0.43568 1.00000
  I7 I 0.63495 0.00000 0.90339 1.00000
  I8 I 0.19850 0.00000 0.87373 1.00000
  F1 F 0.94442 0.00000 0.94263 1.00000
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