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KInBrF

Alexandria ALEX

Alex-ID: agm005197002 · Space group: R-3m (#166)

Basic Information

Formula
KInBrF
Alex-ID
agm005197002
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
270.70
ų
Cell a
5.3515
Å
Cell b
5.3515
Å
Cell c
11.3433
Å
α angle
76.36
°
β angle
76.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KInBrF
K
2.00 · 25.0%
In
2.00 · 25.0%
Br
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-1.7361
eV/atom
Corrected total energy
-27.8193
eV
Raw total energy
-27.8193
eV

Electronic Structure

Indirect band gap
2.7881
eV
Direct band gap
2.9196
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

KInBr2 K3InF6 In

Computed at

2022-07-10 12:08:53.227332

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: agm005197002).

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 agm005197002
data_agm005197002
_cell_length_a     5.35150
_cell_length_b     5.35150
_cell_length_c     11.34334
_cell_angle_alpha  76.35608
_cell_angle_beta   76.35608
_cell_angle_gamma  60.00000
_cell_volume       270.69665
_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 0.12893 0.12893 0.61321 1.00000
  K2 K 0.87107 0.87107 0.38679 1.00000
  In1 In 0.72297 0.72297 0.83108 1.00000
  In2 In 0.27703 0.27703 0.16892 1.00000
  Br1 Br 0.58809 0.58809 0.23574 1.00000
  Br2 Br 0.41191 0.41191 0.76426 1.00000
  F1 F 0.79334 0.79334 0.61998 1.00000
  F2 F 0.20666 0.20666 0.38002 1.00000
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