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KInO2

Alexandria ALEX

Alex-ID: agm003124019 · Space group: Fdd2 (#43)

Basic Information

Formula
KInO2
Alex-ID
agm003124019
Elements
3
Sites
8
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
150.84
ų
Cell a
13.0782
Å
Cell b
5.9188
Å
Cell c
5.9188
Å
α angle
88.15
°
β angle
131.06
°
γ angle
48.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KInO2
K
2.00 · 25.0%
O
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-1.8631
eV/atom
Corrected total energy
-42.4813
eV
Raw total energy
-39.6721
eV

Electronic Structure

Indirect band gap
1.6901
eV
Direct band gap
1.6901
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

KInO2

Computed at

2015-10-19 23:45:42

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: agm003124019).

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 agm003124019
data_agm003124019
_cell_length_a     13.07820
_cell_length_b     5.91884
_cell_length_c     5.91884
_cell_angle_alpha  88.15215
_cell_angle_beta   131.05581
_cell_angle_gamma  48.94419
_cell_volume       150.83568
_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 0.25441 0.06048 0.18959 1.00000
  K2 K 0.75441 0.31041 0.43952 1.00000
  O1 O 0.17019 0.34727 0.48685 1.00000
  O2 O 0.67019 0.01315 0.15273 1.00000
  O3 O 0.33856 0.51081 0.15526 1.00000
  O4 O 0.83856 0.34474 0.98919 1.00000
  In1 In 0.25415 0.55703 0.69300 1.00000
  In2 In 0.75415 0.80700 0.94297 1.00000
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