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HEAS Data Platform · Materials Science Database

K2UCl8

Alexandria ALEX

Alex-ID: agm003533939 · Space group: C2/m (#12)

Basic Information

Formula
K2UCl8
Alex-ID
agm003533939
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.60
ų
Cell a
4.9032
Å
Cell b
6.4844
Å
Cell c
11.2886
Å
α angle
93.65
°
β angle
102.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UCl8
K
2.00 · 18.2%
U
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
-1.9018
eV/atom
Corrected total energy
-44.4434
eV
Raw total energy
-44.4434
eV

Electronic Structure

Indirect band gap
0.0083
eV
Direct band gap
0.0602
eV
DOS at Fermi level
12.8531
Total magnetisation
-0.1778
μB

Additional Information

Prototype ID

AB2C8_499_spg12

Decomposition

UCl6 KCl

Computed at

2022-03-14 03:25:59.812711

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: agm003533939).

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 agm003533939
data_agm003533939
_cell_length_a     4.90319
_cell_length_b     6.48440
_cell_length_c     11.28861
_cell_angle_alpha  93.65037
_cell_angle_beta   102.54310
_cell_angle_gamma  90.00000
_cell_volume       349.60075
_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 0.79513 0.25647 0.59025 1.00000
  K2 K 0.20487 0.74353 0.40975 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.43432 0.67663 0.86864 1.00000
  Cl2 Cl 0.60540 0.86062 0.21080 1.00000
  Cl3 Cl 0.78728 0.74960 0.57456 1.00000
  Cl4 Cl 0.97941 0.21052 0.95881 1.00000
  Cl5 Cl 0.21272 0.25040 0.42544 1.00000
  Cl6 Cl 0.39460 0.13938 0.78920 1.00000
  Cl7 Cl 0.56568 0.32337 0.13136 1.00000
  Cl8 Cl 0.02060 0.78948 0.04119 1.00000
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