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HEAS Data Platform · Materials Science Database

K3CIO3

Alexandria ALEX

Alex-ID: agm079679652 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
K3CIO3
Alex-ID
agm079679652
Elements
4
Sites
32
Space group
P2_13 (#198)
Crystal system
cubic
Volume
945.06
ų
Cell a
9.8134
Å
Cell b
9.8134
Å
Cell c
9.8134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CIO3
K
12.00 · 37.5%
C
4.00 · 12.5%
I
4.00 · 12.5%
O
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-1.8929
eV/atom
Corrected total energy
-176.3924
eV
Raw total energy
-167.9650
eV

Electronic Structure

Indirect band gap
2.8598
eV
Direct band gap
2.8642
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1931
μB

Additional Information

Prototype ID

ABC3D3_131_spg198

Decomposition

K2CO3 KI

Computed at

2025-02-04 10:10:27

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: agm079679652).

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 agm079679652
data_agm079679652
_cell_length_a     9.81340
_cell_length_b     9.81340
_cell_length_c     9.81340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       945.05767
_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 0.34330 0.50076 0.79555 1.00000
  K2 K 0.15670 0.49924 0.29555 1.00000
  K3 K 0.65670 0.00076 0.70445 1.00000
  K4 K 0.84330 0.99924 0.20445 1.00000
  K5 K 0.79555 0.34330 0.50076 1.00000
  K6 K 0.29555 0.15670 0.49924 1.00000
  K7 K 0.70445 0.65670 0.00076 1.00000
  K8 K 0.20445 0.84330 0.99924 1.00000
  K9 K 0.50076 0.79555 0.34330 1.00000
  K10 K 0.49924 0.29555 0.15670 1.00000
  K11 K 0.00076 0.70445 0.65670 1.00000
  K12 K 0.99924 0.20445 0.84330 1.00000
  C1 C 0.91349 0.91349 0.91349 1.00000
  C2 C 0.58651 0.08651 0.41349 1.00000
  C3 C 0.08651 0.41349 0.58651 1.00000
  C4 C 0.41349 0.58651 0.08651 1.00000
  I1 I 0.64214 0.64214 0.64214 1.00000
  I2 I 0.85786 0.35786 0.14214 1.00000
  I3 I 0.35786 0.14214 0.85786 1.00000
  I4 I 0.14214 0.85786 0.35786 1.00000
  O1 O 0.07766 0.31648 0.49556 1.00000
  O2 O 0.42234 0.68352 0.99556 1.00000
  O3 O 0.92234 0.81648 0.00444 1.00000
  O4 O 0.57766 0.18352 0.50444 1.00000
  O5 O 0.49556 0.07766 0.31648 1.00000
  O6 O 0.99556 0.42234 0.68352 1.00000
  O7 O 0.00444 0.92234 0.81648 1.00000
  O8 O 0.50444 0.57766 0.18352 1.00000
  O9 O 0.31648 0.49556 0.07766 1.00000
  O10 O 0.68352 0.99556 0.42234 1.00000
  O11 O 0.81648 0.00444 0.92234 1.00000
  O12 O 0.18352 0.50444 0.57766 1.00000
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