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KInO2

Alexandria ALEX

Alex-ID: agm003613596 · Space group: C2/c (#15)

Basic Information

Formula
KInO2
Alex-ID
agm003613596
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
264.48
ų
Cell a
5.7930
Å
Cell b
6.4421
Å
Cell c
8.2352
Å
α angle
107.37
°
β angle
104.40
°
γ angle
105.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KInO2
K
4.00 · 25.0%
In
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-1.8173
eV/atom
Corrected total energy
-84.2296
eV
Raw total energy
-78.6112
eV

Electronic Structure

Indirect band gap
1.6631
eV
Direct band gap
1.7175
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7774_spg15

Decomposition

KInO2

Computed at

2022-04-14 19:37:32.848832

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: agm003613596).

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 agm003613596
data_agm003613596
_cell_length_a     5.79300
_cell_length_b     6.44213
_cell_length_c     8.23516
_cell_angle_alpha  107.36677
_cell_angle_beta   104.40020
_cell_angle_gamma  105.27265
_cell_volume       264.47617
_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 0.43430 0.68430 0.36859 1.00000
  K2 K 0.18629 0.43629 0.87258 1.00000
  K3 K 0.56570 0.31570 0.63141 1.00000
  K4 K 0.81371 0.56371 0.12742 1.00000
  In1 In 0.31447 0.06447 0.12894 1.00000
  In2 In 0.68553 0.93553 0.87106 1.00000
  In3 In 0.09344 0.84344 0.68689 1.00000
  In4 In 0.90656 0.15656 0.31311 1.00000
  O1 O 0.56576 0.86315 0.10820 1.00000
  O2 O 0.04244 0.24505 0.10820 1.00000
  O3 O 0.43424 0.13685 0.89180 1.00000
  O4 O 0.95756 0.75495 0.89180 1.00000
  O5 O 0.32125 0.64776 0.65120 1.00000
  O6 O 0.17006 0.99656 0.34880 1.00000
  O7 O 0.67875 0.35224 0.34880 1.00000
  O8 O 0.82994 0.00344 0.65120 1.00000
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