Navigation

HEAS Data Platform · Materials Science Database

KUCl14

Alexandria ALEX

Alex-ID: agm005803414 · Space group: C2 (#5)

Basic Information

Formula
KUCl14
Alex-ID
agm005803414
Elements
3
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
521.40
ų
Cell a
8.0712
Å
Cell b
8.0712
Å
Cell c
8.5759
Å
α angle
99.51
°
β angle
99.51
°
γ angle
104.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KUCl14
K
1.00 · 6.3%
U
1.00 · 6.3%
Cl
14.00 · 87.5%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-1.2635
eV/atom
Corrected total energy
-50.1606
eV
Raw total energy
-50.1606
eV

Electronic Structure

Indirect band gap
0.2303
eV
Direct band gap
0.2409
eV
DOS at Fermi level
5.3691
Total magnetisation
1.1244
μB

Additional Information

Prototype ID

ABC14_40_spg5

Decomposition

UCl6 KCl7 Cl2

Computed at

2023-07-18 20:55:39.021834

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: agm005803414).

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 agm005803414
data_agm005803414
_cell_length_a     8.07120
_cell_length_b     8.07119
_cell_length_c     8.57592
_cell_angle_alpha  99.50812
_cell_angle_beta   99.50813
_cell_angle_gamma  104.29178
_cell_volume       521.39731
_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 0.38214 0.61786 0.00000 1.00000
  U1 U 0.72868 0.27132 1.00000 1.00000
  Cl1 Cl 0.40553 0.59447 0.50000 1.00000
  Cl2 Cl 0.84281 0.15719 0.50000 1.00000
  Cl3 Cl 0.83583 0.59936 0.97583 1.00000
  Cl4 Cl 0.06880 0.66526 0.60607 1.00000
  Cl5 Cl 0.40064 0.16417 0.02417 1.00000
  Cl6 Cl 0.33473 0.93120 0.39393 1.00000
  Cl7 Cl 0.67491 0.95571 0.86322 1.00000
  Cl8 Cl 0.73471 0.03690 0.22867 1.00000
  Cl9 Cl 0.96310 0.26529 0.77133 1.00000
  Cl10 Cl 0.04429 0.32509 0.13678 1.00000
  Cl11 Cl 0.19979 0.87950 0.78367 1.00000
  Cl12 Cl 0.12050 0.80021 0.21633 1.00000
  Cl13 Cl 0.55248 0.28894 0.73327 1.00000
  Cl14 Cl 0.71106 0.44752 0.26673 1.00000
Get direct link