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KNi(BrO2)3

Alexandria ALEX

Alex-ID: agm005235593 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KNi(BrO2)3
Alex-ID
agm005235593
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
435.06
ų
Cell a
6.4960
Å
Cell b
6.4960
Å
Cell c
11.8183
Å
α angle
75.71
°
β angle
75.71
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNi(BrO2)3
K
2.00 · 9.1%
Ni
2.00 · 9.1%
Br
6.00 · 27.3%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.2648
eV/atom
Formation energy
-0.4677
eV/atom
Corrected total energy
-93.5968
eV
Raw total energy
-80.8413
eV

Electronic Structure

Indirect band gap
0.0015
eV
Direct band gap
0.1805
eV
DOS at Fermi level
3.3470
Total magnetisation
3.9144
μB

Additional Information

Prototype ID

ABC3D6_63_spg15

Decomposition

Br2O KO12 KBrO3 NiO

Computed at

2023-05-09 05:48:40.635053

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: agm005235593).

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 agm005235593
data_agm005235593
_cell_length_a     6.49596
_cell_length_b     6.49596
_cell_length_c     11.81834
_cell_angle_alpha  75.71300
_cell_angle_beta   75.71300
_cell_angle_gamma  65.88632
_cell_volume       435.05989
_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 0.52965 0.47035 0.75000 1.00000
  K2 K 0.47035 0.52965 0.25000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
  Br3 Br 0.88375 0.78901 0.73539 1.00000
  Br4 Br 0.11625 0.21099 0.26461 1.00000
  Br5 Br 0.21099 0.11625 0.76461 1.00000
  Br6 Br 0.78901 0.88375 0.23539 1.00000
  O1 O 0.87142 0.55704 0.84566 1.00000
  O2 O 0.12858 0.44296 0.15434 1.00000
  O3 O 0.44296 0.12858 0.65434 1.00000
  O4 O 0.55704 0.87142 0.34566 1.00000
  O5 O 0.28213 0.29146 0.93370 1.00000
  O6 O 0.71787 0.70854 0.06630 1.00000
  O7 O 0.70854 0.71787 0.56630 1.00000
  O8 O 0.29146 0.28213 0.43370 1.00000
  O9 O 0.13922 0.70285 0.64326 1.00000
  O10 O 0.86078 0.29715 0.35674 1.00000
  O11 O 0.29715 0.86078 0.85674 1.00000
  O12 O 0.70285 0.13922 0.14326 1.00000
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