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HEAS Data Platform · Materials Science Database

K4UI8

Alexandria ALEX

Alex-ID: agm097600988 · Space group: P1 (#1)

Basic Information

Formula
K4UI8
Alex-ID
agm097600988
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
721.30
ų
Cell a
8.2724
Å
Cell b
9.9099
Å
Cell c
10.2332
Å
α angle
118.13
°
β angle
78.12
°
γ angle
91.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4UI8
K
4.00 · 30.8%
U
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-1.2042
eV/atom
Corrected total energy
-43.7527
eV
Raw total energy
-43.7527
eV

Electronic Structure

Indirect band gap
0.1776
eV
Direct band gap
0.1959
eV
DOS at Fermi level
6.0452
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB4C8_647_spg1

Decomposition

K2UI6 KI

Computed at

2025-06-16 06:41:20

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: agm097600988).

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 agm097600988
data_agm097600988
_cell_length_a     8.27245
_cell_length_b     9.90986
_cell_length_c     10.23320
_cell_angle_alpha  118.13204
_cell_angle_beta   78.12175
_cell_angle_gamma  91.32804
_cell_volume       721.30196
_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 0.90952 0.75977 0.00249 1.00000
  K2 K 0.93293 0.31862 0.99867 1.00000
  K3 K 0.12253 0.53414 0.47804 1.00000
  K4 K 0.74447 0.05090 0.51713 1.00000
  U1 U 0.42063 0.03536 0.00009 1.00000
  I1 I 0.50299 0.93673 0.21756 1.00000
  I2 I 0.50617 0.35590 0.19554 1.00000
  I3 I 0.89746 0.39918 0.71113 1.00000
  I4 I 0.77698 0.94506 0.80947 1.00000
  I5 I 0.06514 0.13326 0.19408 1.00000
  I6 I 0.94809 0.68458 0.29053 1.00000
  I7 I 0.33400 0.71570 0.80525 1.00000
  I8 I 0.33909 0.13078 0.78002 1.00000
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