Navigation

HEAS Data Platform · Materials Science Database

K5IBr2O

Alexandria ALEX

Alex-ID: agm005177740 · Space group: Immm (#71)

Basic Information

Formula
K5IBr2O
Alex-ID
agm005177740
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
321.46
ų
Cell a
5.2261
Å
Cell b
7.8541
Å
Cell c
9.1424
Å
α angle
115.44
°
β angle
106.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5IBr2O
K
5.00 · 55.6%
I
1.00 · 11.1%
Br
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.5456
eV/atom
Corrected total energy
-29.2758
eV
Raw total energy
-28.5735
eV

Electronic Structure

Indirect band gap
1.2682
eV
Direct band gap
1.2682
eV
DOS at Fermi level
-0.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

K4Br2O K4I2O KBr

Computed at

2023-01-17 17:39:18.856432

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: agm005177740).

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 agm005177740
data_agm005177740
_cell_length_a     5.22611
_cell_length_b     7.85409
_cell_length_c     9.14245
_cell_angle_alpha  115.43834
_cell_angle_beta   106.60760
_cell_angle_gamma  90.00000
_cell_volume       321.46000
_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 0.62236 0.89437 0.24471 1.00000
  K2 K 0.37764 0.10563 0.75529 1.00000
  K3 K 0.37764 0.64966 0.75529 1.00000
  K4 K 0.62236 0.35034 0.24471 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  I1 I 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.21290 0.21290 0.42580 1.00000
  Br2 Br 0.78710 0.78710 0.57420 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
Get direct link