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K2UF6

Alexandria ALEX

Alex-ID: agm005227833 · Space group: C2/c (#15)

Basic Information

Formula
K2UF6
Alex-ID
agm005227833
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
321.11
ų
Cell a
7.2945
Å
Cell b
7.2945
Å
Cell c
7.3589
Å
α angle
81.40
°
β angle
81.40
°
γ angle
120.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UF6
K
4.00 · 22.2%
U
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-3.6388
eV/atom
Corrected total energy
-109.5302
eV
Raw total energy
-109.5302
eV

Electronic Structure

Indirect band gap
0.3041
eV
Direct band gap
0.3042
eV
DOS at Fermi level
6.8950
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_1663_spg15

Decomposition

K2UF6

Computed at

2023-05-07 13:25:56.300404

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: agm005227833).

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 agm005227833
data_agm005227833
_cell_length_a     7.29450
_cell_length_b     7.29450
_cell_length_c     7.35891
_cell_angle_alpha  81.40382
_cell_angle_beta   81.40382
_cell_angle_gamma  120.65791
_cell_volume       321.11362
_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 0.09148 0.90852 0.75000 1.00000
  K2 K 0.75725 0.24275 0.75000 1.00000
  K3 K 0.90852 0.09148 0.25000 1.00000
  K4 K 0.24275 0.75725 0.25000 1.00000
  U1 U 0.42116 0.57884 0.75000 1.00000
  U2 U 0.57884 0.42116 0.25000 1.00000
  F1 F 0.74376 0.89392 0.63024 1.00000
  F2 F 0.25624 0.10608 0.36976 1.00000
  F3 F 0.17920 0.62105 0.62413 1.00000
  F4 F 0.33734 0.47498 0.11119 1.00000
  F5 F 0.52502 0.66266 0.38881 1.00000
  F6 F 0.47498 0.33734 0.61119 1.00000
  F7 F 0.66266 0.52502 0.88881 1.00000
  F8 F 0.62105 0.17920 0.12413 1.00000
  F9 F 0.82080 0.37895 0.37587 1.00000
  F10 F 0.10608 0.25624 0.86976 1.00000
  F11 F 0.89392 0.74376 0.13024 1.00000
  F12 F 0.37895 0.82080 0.87587 1.00000
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