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Fe3I8Br

Alexandria ALEX

Alex-ID: agm005995264 · Space group: C2/m (#12)

Basic Information

Formula
Fe3I8Br
Alex-ID
agm005995264
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
548.60
ų
Cell a
7.2666
Å
Cell b
7.2666
Å
Cell c
11.3787
Å
α angle
82.49
°
β angle
82.49
°
γ angle
67.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3I8Br
Fe
3.00 · 25.0%
I
8.00 · 66.7%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.0617
eV/atom
Corrected total energy
-40.2024
eV
Raw total energy
-40.2024
eV

Electronic Structure

Indirect band gap
0.0883
eV
Direct band gap
0.0902
eV
DOS at Fermi level
5.5144
Total magnetisation
13.0363
μB

Additional Information

Prototype ID

AB3C8_37_spg12

Decomposition

FeIBr FeI2 I

Computed at

2023-09-08 02:10:50.326151

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: agm005995264).

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 agm005995264
data_agm005995264
_cell_length_a     7.26660
_cell_length_b     7.26660
_cell_length_c     11.37866
_cell_angle_alpha  82.49347
_cell_angle_beta   82.49347
_cell_angle_gamma  67.60317
_cell_volume       548.60200
_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
  Fe1 Fe 0.65888 0.65888 0.31602 1.00000
  Fe2 Fe 0.34112 0.34112 0.68398 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  I1 I 0.21142 0.72931 0.68313 1.00000
  I2 I 0.76758 0.76758 0.10757 1.00000
  I3 I 0.72931 0.21142 0.68313 1.00000
  I4 I 0.23362 0.23362 0.50569 1.00000
  I5 I 0.27069 0.78858 0.31687 1.00000
  I6 I 0.76638 0.76638 0.49431 1.00000
  I7 I 0.78858 0.27069 0.31687 1.00000
  I8 I 0.23242 0.23242 0.89243 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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