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KFeBr4

Alexandria ALEX

Alex-ID: agm005754916 · Space group: I4_1/amd (#141)

Basic Information

Formula
KFeBr4
Alex-ID
agm005754916
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
490.65
ų
Cell a
8.7013
Å
Cell b
8.7013
Å
Cell c
8.7006
Å
α angle
76.09
°
β angle
76.09
°
γ angle
121.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFeBr4
K
2.00 · 16.7%
Fe
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.9349
eV/atom
Corrected total energy
-43.7314
eV
Raw total energy
-43.7314
eV

Electronic Structure

Indirect band gap
1.0926
eV
Direct band gap
1.0926
eV
DOS at Fermi level
-0.0121
Total magnetisation
9.9950
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

KFeBr4

Computed at

2023-08-05 01:32:50.552936

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: agm005754916).

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 agm005754916
data_agm005754916
_cell_length_a     8.70127
_cell_length_b     8.70128
_cell_length_c     8.70062
_cell_angle_alpha  76.08668
_cell_angle_beta   76.08655
_cell_angle_gamma  121.27848
_cell_volume       490.64557
_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 0.87500 0.62499 0.25001 1.00000
  K2 K 0.12499 0.37499 0.74999 1.00000
  Fe1 Fe 0.62499 0.87498 0.75001 1.00000
  Fe2 Fe 0.37501 0.12500 0.24999 1.00000
  Br1 Br 0.28373 0.71059 0.92686 1.00000
  Br2 Br 0.63741 0.71059 0.57315 1.00000
  Br3 Br 0.21060 0.13746 0.07315 1.00000
  Br4 Br 0.71627 0.28940 0.07314 1.00000
  Br5 Br 0.21056 0.78373 0.42686 1.00000
  Br6 Br 0.78940 0.86252 0.92685 1.00000
  Br7 Br 0.36259 0.28940 0.42685 1.00000
  Br8 Br 0.78944 0.21626 0.57314 1.00000
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