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K2Fe(IBr)2

Alexandria ALEX

Alex-ID: agm004545686 · Space group: Immm (#71)

Basic Information

Formula
K2Fe(IBr)2
Alex-ID
agm004545686
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
247.84
ų
Cell a
4.4562
Å
Cell b
7.8293
Å
Cell c
8.4125
Å
α angle
62.25
°
β angle
74.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Fe(IBr)2
K
2.00 · 28.6%
Fe
1.00 · 14.3%
I
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
-0.9675
eV/atom
Corrected total energy
-23.8855
eV
Raw total energy
-23.8855
eV

Electronic Structure

Indirect band gap
0.2895
eV
Direct band gap
0.3034
eV
DOS at Fermi level
1.4351
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

FeI2 KBr

Computed at

2022-06-22 04:57:27.797932

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: agm004545686).

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 agm004545686
data_agm004545686
_cell_length_a     4.45616
_cell_length_b     7.82934
_cell_length_c     8.41248
_cell_angle_alpha  62.25018
_cell_angle_beta   74.63886
_cell_angle_gamma  89.99902
_cell_volume       247.83710
_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
  K1 K 0.15592 0.65722 0.68809 1.00000
  K2 K 0.84408 0.34278 0.31191 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50071 0.24741 0.99863 1.00000
  I2 I 0.49929 0.75259 0.00137 1.00000
  Br1 Br 0.17804 0.17639 0.64400 1.00000
  Br2 Br 0.82196 0.82361 0.35600 1.00000
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