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KInO2

Alexandria ALEX

Alex-ID: agm003124014 · Space group: Pnma (#62)

Basic Information

Formula
KInO2
Alex-ID
agm003124014
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
261.57
ų
Cell a
6.1980
Å
Cell b
3.7705
Å
Cell c
11.1929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-1.8334
eV/atom
Corrected total energy
-84.4872
eV
Raw total energy
-78.8689
eV

Electronic Structure

Indirect band gap
0.9448
eV
Direct band gap
0.9448
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_229_spg62

Decomposition

KInO2

Computed at

2015-10-19 22:15:11

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: agm003124014).

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 agm003124014
data_agm003124014
_cell_length_a     6.19800
_cell_length_b     3.77049
_cell_length_c     11.19294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.57284
_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 0.42020 0.25000 0.37065 1.00000
  K2 K 0.07980 0.75000 0.87065 1.00000
  K3 K 0.57980 0.75000 0.62935 1.00000
  K4 K 0.92020 0.25000 0.12935 1.00000
  O1 O 0.83898 0.25000 0.46390 1.00000
  O2 O 0.66102 0.75000 0.96390 1.00000
  O3 O 0.16102 0.75000 0.53610 1.00000
  O4 O 0.33898 0.25000 0.03610 1.00000
  O5 O 0.33216 0.25000 0.74549 1.00000
  O6 O 0.16784 0.75000 0.24549 1.00000
  O7 O 0.66784 0.75000 0.25451 1.00000
  O8 O 0.83216 0.25000 0.75451 1.00000
  In1 In 0.06958 0.25000 0.62128 1.00000
  In2 In 0.43042 0.75000 0.12128 1.00000
  In3 In 0.93042 0.75000 0.37872 1.00000
  In4 In 0.56958 0.25000 0.87872 1.00000
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