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K8UO6

Alexandria ALEX

Alex-ID: agm072964019 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
K8UO6
Alex-ID
agm072964019
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
392.04
ų
Cell a
10.8800
Å
Cell b
10.8800
Å
Cell c
10.8800
Å
α angle
35.70
°
β angle
35.70
°
γ angle
35.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8UO6
K
8.00 · 53.3%
U
1.00 · 6.7%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0304
eV/atom
Corrected total energy
-80.3111
eV
Raw total energy
-76.0974
eV

Electronic Structure

Indirect band gap
0.0298
eV
Direct band gap
0.0353
eV
DOS at Fermi level
3.1828
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

AB6C8_106_spg148

Decomposition

K8UO6

Computed at

2024-10-11 15:02:16.746844

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: agm072964019).

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 agm072964019
data_agm072964019
_cell_length_a     10.87996
_cell_length_b     10.87996
_cell_length_c     10.87996
_cell_angle_alpha  35.69941
_cell_angle_beta   35.69941
_cell_angle_gamma  35.69941
_cell_volume       392.03965
_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 0.33335 0.33335 0.33335 1.00000
  K2 K 0.66665 0.66665 0.66665 1.00000
  K3 K 0.75156 0.09373 0.43420 1.00000
  K4 K 0.43420 0.75156 0.09373 1.00000
  K5 K 0.09373 0.43420 0.75156 1.00000
  K6 K 0.24844 0.90627 0.56580 1.00000
  K7 K 0.56580 0.24844 0.90627 1.00000
  K8 K 0.90627 0.56580 0.24844 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.04099 0.78243 0.30006 1.00000
  O2 O 0.30006 0.04099 0.78243 1.00000
  O3 O 0.78243 0.30006 0.04099 1.00000
  O4 O 0.95901 0.21757 0.69994 1.00000
  O5 O 0.69994 0.95901 0.21757 1.00000
  O6 O 0.21757 0.69994 0.95901 1.00000
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