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KH2I3

Alexandria ALEX

Alex-ID: agm071748745 · Space group: P1 (#1)

Basic Information

Formula
KH2I3
Alex-ID
agm071748745
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.55
ų
Cell a
4.8162
Å
Cell b
5.1163
Å
Cell c
9.9737
Å
α angle
104.91
°
β angle
85.09
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH2I3
K
1.00 · 16.7%
H
2.00 · 33.3%
I
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.5011
eV/atom
Corrected total energy
-15.2389
eV
Raw total energy
-15.2389
eV

Electronic Structure

Indirect band gap
3.6548
eV
Direct band gap
3.6869
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_553_spg6

Decomposition

KI3 H6I KI

Computed at

2025-04-13 19:16:42

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: agm071748745).

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 agm071748745
data_agm071748745
_cell_length_a     4.81616
_cell_length_b     5.11627
_cell_length_c     9.97369
_cell_angle_alpha  104.91251
_cell_angle_beta   85.09031
_cell_angle_gamma  89.96815
_cell_volume       236.54586
_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 0.99334 0.01788 0.00109 1.00000
  H1 H 0.07453 0.25941 0.47535 1.00000
  H2 H 0.93396 0.78436 0.52520 1.00000
  I1 I 0.77915 0.03378 0.65053 1.00000
  I2 I 0.49399 0.52192 0.99887 1.00000
  I3 I 0.22502 0.38265 0.34895 1.00000
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