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K2UCl5O

Alexandria ALEX

Alex-ID: agm005167660 · Space group: I4mm (#107)

Basic Information

Formula
K2UCl5O
Alex-ID
agm005167660
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
273.41
ų
Cell a
7.1950
Å
Cell b
7.1950
Å
Cell c
7.1950
Å
α angle
94.91
°
β angle
117.21
°
γ angle
117.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UCl5O
K
2.00 · 22.2%
U
1.00 · 11.1%
Cl
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-2.4258
eV/atom
Corrected total energy
-46.5523
eV
Raw total energy
-45.8500
eV

Electronic Structure

Indirect band gap
0.5466
eV
Direct band gap
0.5509
eV
DOS at Fermi level
-0.1360
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D5_243_spg107

Decomposition

K2UCl6 K7U3(Cl2O)6 KUCl6

Computed at

2023-01-17 17:14:03.331655

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: agm005167660).

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 agm005167660
data_agm005167660
_cell_length_a     7.19500
_cell_length_b     7.19500
_cell_length_c     7.19500
_cell_angle_alpha  94.90880
_cell_angle_beta   117.20754
_cell_angle_gamma  117.20754
_cell_volume       273.40793
_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 0.50000 0.24151 0.74151 1.00000
  K2 K 0.50000 0.74151 0.24151 1.00000
  U1 U 0.00000 0.98471 0.98471 1.00000
  Cl1 Cl 0.49804 0.24604 0.24604 1.00000
  Cl2 Cl 0.50196 0.74801 0.74801 1.00000
  Cl3 Cl 0.00000 0.74800 0.24604 1.00000
  Cl4 Cl 0.00000 0.24604 0.74800 1.00000
  Cl5 Cl 1.00000 0.24839 0.24839 1.00000
  O1 O 1.00000 0.79584 0.79584 1.00000
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