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Fe5(I6Br)2

Alexandria ALEX

Alex-ID: agm005647624 · Space group: C2/m (#12)

Basic Information

Formula
Fe5(I6Br)2
Alex-ID
agm005647624
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
862.73
ų
Cell a
9.0760
Å
Cell b
9.0760
Å
Cell c
12.8809
Å
α angle
66.51
°
β angle
66.51
°
γ angle
93.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5(I6Br)2
Fe
5.00 · 26.3%
I
12.00 · 63.2%
Br
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.1157
eV/atom
Corrected total energy
-66.4587
eV
Raw total energy
-66.4587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.5827
Total magnetisation
22.3331
μB

Additional Information

Prototype ID

A2B5C12_364_spg12

Decomposition

FeIBr FeI2 I

Computed at

2023-06-29 05:17:38.318699

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: agm005647624).

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 agm005647624
data_agm005647624
_cell_length_a     9.07596
_cell_length_b     9.07596
_cell_length_c     12.88088
_cell_angle_alpha  66.51053
_cell_angle_beta   66.51053
_cell_angle_gamma  93.23836
_cell_volume       862.72668
_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 0.31714 0.31714 0.38672 1.00000
  Fe2 Fe 0.32772 0.32772 0.11008 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.67228 0.67228 0.88992 1.00000
  Fe5 Fe 0.68286 0.68286 0.61328 1.00000
  I1 I 0.87708 0.87708 0.37269 1.00000
  I2 I 0.67447 0.94990 0.68044 1.00000
  I3 I 0.94990 0.67447 0.68044 1.00000
  I4 I 0.61545 0.32628 0.34886 1.00000
  I5 I 0.32628 0.61545 0.34886 1.00000
  I6 I 0.20193 0.20193 0.01394 1.00000
  I7 I 0.79807 0.79807 0.98606 1.00000
  I8 I 0.38455 0.67372 0.65114 1.00000
  I9 I 0.67372 0.38455 0.65114 1.00000
  I10 I 0.32553 0.05010 0.31956 1.00000
  I11 I 0.05010 0.32553 0.31956 1.00000
  I12 I 0.12292 0.12292 0.62731 1.00000
  Br1 Br 0.36512 0.63488 0.00000 1.00000
  Br2 Br 0.63488 0.36512 0.00000 1.00000
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