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K3(HI2)2

Alexandria ALEX

Alex-ID: agm005649559 · Space group: C2/c (#15)

Basic Information

Formula
K3(HI2)2
Alex-ID
agm005649559
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
696.10
ų
Cell a
8.3848
Å
Cell b
9.4097
Å
Cell c
10.0191
Å
α angle
118.01
°
β angle
93.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(HI2)2
K
6.00 · 33.3%
H
4.00 · 22.2%
I
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2453
eV/atom
Formation energy
-0.7698
eV/atom
Corrected total energy
-45.8289
eV
Raw total energy
-45.8289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.9274
Total magnetisation
1.0438
μB

Additional Information

Prototype ID

A2B3C4_923_spg15

Decomposition

KI3 H6I KI

Computed at

2023-06-27 03:49:51.169665

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: agm005649559).

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 agm005649559
data_agm005649559
_cell_length_a     8.38477
_cell_length_b     9.40967
_cell_length_c     10.01907
_cell_angle_alpha  118.00753
_cell_angle_beta   93.64007
_cell_angle_gamma  90.00000
_cell_volume       696.09945
_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 0.12764 0.77214 0.74327 1.00000
  K2 K 0.37236 0.02887 0.25673 1.00000
  K3 K 0.87236 0.22786 0.25673 1.00000
  K4 K 0.62764 0.97113 0.74327 1.00000
  K5 K 0.75000 0.50777 0.00000 1.00000
  K6 K 0.25000 0.49223 1.00000 1.00000
  H1 H 0.59050 0.70925 0.42591 1.00000
  H2 H 0.90950 0.28334 0.57409 1.00000
  H3 H 0.40950 0.29075 0.57409 1.00000
  H4 H 0.09050 0.71666 0.42591 1.00000
  I1 I 0.49081 0.73640 0.91163 1.00000
  I2 I 0.00919 0.82477 0.08837 1.00000
  I3 I 0.50919 0.26360 0.08837 1.00000
  I4 I 0.99081 0.17523 0.91163 1.00000
  I5 I 0.84466 0.70104 0.42440 1.00000
  I6 I 0.65534 0.27664 0.57560 1.00000
  I7 I 0.15534 0.29896 0.57560 1.00000
  I8 I 0.34466 0.72336 0.42440 1.00000
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