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K3IBr2

Alexandria ALEX

Alex-ID: agm020985494 · Space group: C2/c (#15)

Basic Information

Formula
K3IBr2
Alex-ID
agm020985494
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
483.40
ų
Cell a
8.4197
Å
Cell b
8.4197
Å
Cell c
8.3235
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3IBr2
K
6.00 · 50.0%
I
2.00 · 16.7%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.6510
eV/atom
Corrected total energy
-36.2168
eV
Raw total energy
-36.2168
eV

Electronic Structure

Indirect band gap
3.9617
eV
Direct band gap
3.9617
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1839_spg74

Decomposition

KI KBr

Computed at

2025-01-22 16:58:13

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: agm020985494).

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 agm020985494
data_agm020985494
_cell_length_a     8.41968
_cell_length_b     8.41968
_cell_length_c     8.32353
_cell_angle_alpha  80.40971
_cell_angle_beta   99.59029
_cell_angle_gamma  60.27734
_cell_volume       483.39976
_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 0.14313 0.67854 0.49994 1.00000
  K2 K 0.32146 0.85687 0.99994 1.00000
  K3 K 0.50000 0.00000 0.50000 1.00000
  K4 K 0.85687 0.32146 0.50006 1.00000
  K5 K 0.00000 0.50000 0.00000 1.00000
  K6 K 0.67854 0.14313 0.00006 1.00000
  I1 I 0.57894 0.57894 0.75000 1.00000
  I2 I 0.42106 0.42106 0.25000 1.00000
  Br1 Br 0.91611 0.91611 0.75000 1.00000
  Br2 Br 0.25202 0.25202 0.75000 1.00000
  Br3 Br 0.08389 0.08389 0.25000 1.00000
  Br4 Br 0.74798 0.74798 0.25000 1.00000
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