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K3H2I

Alexandria ALEX

Alex-ID: agm005754529 · Space group: Imma (#74)

Basic Information

Formula
K3H2I
Alex-ID
agm005754529
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
356.70
ų
Cell a
7.8773
Å
Cell b
8.1786
Å
Cell c
8.1786
Å
α angle
53.50
°
β angle
61.21
°
γ angle
61.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3H2I
K
6.00 · 50.0%
H
4.00 · 33.3%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.5866
eV/atom
Corrected total energy
-29.7118
eV
Raw total energy
-29.7118
eV

Electronic Structure

Indirect band gap
3.6724
eV
Direct band gap
3.7158
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1007_spg74

Decomposition

KH KI

Computed at

2023-07-09 21:54:02.025238

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: agm005754529).

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 agm005754529
data_agm005754529
_cell_length_a     7.87733
_cell_length_b     8.17862
_cell_length_c     8.17862
_cell_angle_alpha  53.50191
_cell_angle_beta   61.21133
_cell_angle_gamma  61.21133
_cell_volume       356.69644
_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 1.00000 0.74214 0.25786 1.00000
  K2 K 0.00000 0.25786 0.74214 1.00000
  K3 K 0.50000 0.75786 0.24214 1.00000
  K4 K 0.50000 0.00000 0.50000 1.00000
  K5 K 0.50000 0.50000 0.00000 1.00000
  K6 K 0.50000 0.24214 0.75786 1.00000
  H1 H 0.29793 0.92096 0.92096 1.00000
  H2 H 0.36014 0.42096 0.42096 1.00000
  H3 H 0.63986 0.57904 0.57904 1.00000
  H4 H 0.70207 0.07904 0.07904 1.00000
  I1 I 0.11952 0.25000 0.25000 1.00000
  I2 I 0.88048 0.75000 0.75000 1.00000
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