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KI4

Alexandria ALEX

Alex-ID: agm005544575 · Space group: P1 (#1)

Basic Information

Formula
KI4
Alex-ID
agm005544575
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
540.38
ų
Cell a
6.1072
Å
Cell b
9.7858
Å
Cell c
11.9836
Å
α angle
112.89
°
β angle
57.16
°
γ angle
112.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KI4
K
2.00 · 20.0%
I
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.5801
eV/atom
Corrected total energy
-20.4066
eV
Raw total energy
-20.4066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
2.7752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_694_spg1

Decomposition

KI3 I

Computed at

2023-05-29 07:28:03.390804

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: agm005544575).

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 agm005544575
data_agm005544575
_cell_length_a     6.10721
_cell_length_b     9.78583
_cell_length_c     11.98361
_cell_angle_alpha  112.88787
_cell_angle_beta   57.15690
_cell_angle_gamma  112.55129
_cell_volume       540.38409
_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 0.40176 0.30558 0.70189 1.00000
  K2 K 0.40427 0.30596 0.20076 1.00000
  I1 I 0.49160 0.53902 0.50106 1.00000
  I2 I 0.79051 0.02222 0.39183 1.00000
  I3 I 0.00246 0.55900 0.00373 1.00000
  I4 I 0.81134 0.07383 0.65242 1.00000
  I5 I 0.81291 0.07407 0.15225 1.00000
  I6 I 0.49394 0.54038 0.00096 1.00000
  I7 I 0.79060 0.02257 0.89189 1.00000
  I8 I 0.00062 0.55741 0.50322 1.00000
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