K5U5O18
Alexandria ALEXAlex-ID: agm008095873 · Space group: C2/c (#15)
Basic Information
Formula
K5U5O18
Alex-ID
agm008095873
Elements
3
Sites
56
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
950.96
ų
Cell a
12.2304
Å
Cell b
12.2304
Å
Cell c
6.9328
Å
α angle
84.35
°
β angle
95.65
°
γ angle
68.64
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5U5O18
K
10.00 · 17.9%
U
10.00 · 17.9%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0256
eV/atom
Formation energy
-3.2676
eV/atom
Corrected total energy
-485.3852
eV
Raw total energy
-460.1028
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5087
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B5C18_1_spg9
Decomposition
K2U2O7 KO12 UO3
Computed at
2025-02-18 03:37:49
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: agm008095873).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008095873
data_agm008095873
_cell_length_a 12.23037
_cell_length_b 12.23037
_cell_length_c 6.93282
_cell_angle_alpha 84.35183
_cell_angle_beta 95.64817
_cell_angle_gamma 68.63884
_cell_volume 950.95552
_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 0.44956 0.44956 0.25000 1.00000
K2 K 0.55044 0.55044 0.75000 1.00000
K3 K 0.94447 0.94447 0.75000 1.00000
K4 K 0.05553 0.05553 0.25000 1.00000
K5 K 0.85120 0.85120 0.25000 1.00000
K6 K 0.14880 0.14880 0.75000 1.00000
K7 K 0.75309 0.75309 0.75000 1.00000
K8 K 0.24691 0.24691 0.25000 1.00000
K9 K 0.35274 0.35274 0.75000 1.00000
K10 K 0.64726 0.64726 0.25000 1.00000
U1 U 0.59791 0.09734 0.47243 1.00000
U2 U 0.09734 0.59791 0.02757 1.00000
U3 U 0.40209 0.90266 0.52757 1.00000
U4 U 0.90266 0.40209 0.97243 1.00000
U5 U 0.50000 0.00000 0.00000 1.00000
U6 U 0.00000 0.50000 0.50000 1.00000
U7 U 0.70413 0.20399 0.01090 1.00000
U8 U 0.20399 0.70413 0.48910 1.00000
U9 U 0.29587 0.79601 0.98910 1.00000
U10 U 0.79601 0.29587 0.51090 1.00000
O1 O 0.69719 0.20697 0.33942 1.00000
O2 O 0.20697 0.69719 0.16058 1.00000
O3 O 0.30281 0.79303 0.66058 1.00000
O4 O 0.79303 0.30281 0.83942 1.00000
O5 O 0.45834 0.23471 0.42879 1.00000
O6 O 0.23471 0.45834 0.07121 1.00000
O7 O 0.54166 0.76529 0.57121 1.00000
O8 O 0.76529 0.54166 0.92879 1.00000
O9 O 0.56316 0.34201 0.96193 1.00000
O10 O 0.34201 0.56316 0.53807 1.00000
O11 O 0.43684 0.65799 0.03807 1.00000
O12 O 0.65799 0.43684 0.46193 1.00000
O13 O 0.73661 0.95853 0.52111 1.00000
O14 O 0.95853 0.73661 0.97889 1.00000
O15 O 0.26339 0.04147 0.47889 1.00000
O16 O 0.04147 0.26339 0.02111 1.00000
O17 O 0.66759 0.16199 0.72163 1.00000
O18 O 0.16199 0.66759 0.77837 1.00000
O19 O 0.33241 0.83801 0.27837 1.00000
O20 O 0.83801 0.33241 0.22163 1.00000
O21 O 0.60616 0.09461 0.11621 1.00000
O22 O 0.09461 0.60616 0.38379 1.00000
O23 O 0.39384 0.90539 0.88379 1.00000
O24 O 0.90539 0.39384 0.61621 1.00000
O25 O 0.84667 0.06815 0.06248 1.00000
O26 O 0.06815 0.84667 0.43752 1.00000
O27 O 0.15333 0.93185 0.93752 1.00000
O28 O 0.93185 0.15333 0.56248 1.00000
O29 O 0.63674 0.85672 0.05220 1.00000
O30 O 0.85672 0.63674 0.44780 1.00000
O31 O 0.36326 0.14328 0.94780 1.00000
O32 O 0.14328 0.36326 0.55220 1.00000
O33 O 0.48126 0.98990 0.31236 1.00000
O34 O 0.98990 0.48126 0.18764 1.00000
O35 O 0.51874 0.01010 0.68764 1.00000
O36 O 0.01010 0.51874 0.81236 1.00000
