KUH3SO8
Alexandria ALEXAlex-ID: agm005285620 · Space group: P2_1/c (#14)
Basic Information
Formula
KUH3SO8
Alex-ID
agm005285620
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
731.59
ų
Cell a
8.2549
Å
Cell b
8.0359
Å
Cell c
11.6528
Å
α angle
90.00
°
β angle
108.84
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KUH3SO8
K
4.00 · 7.1%
U
4.00 · 7.1%
H
12.00 · 21.4%
S
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0126
eV/atom
Formation energy
-2.3580
eV/atom
Corrected total energy
-395.6588
eV
Raw total energy
-370.5317
eV
Electronic Structure
Indirect band gap
2.1736
eV
Direct band gap
2.1736
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD3E8_24_spg14
Decomposition
KHSO4 UO3 H2O
Computed at
2024-10-19 06:19:21
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: agm005285620).
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 agm005285620
data_agm005285620
_cell_length_a 8.25494
_cell_length_b 8.03592
_cell_length_c 11.65285
_cell_angle_alpha 90.00000
_cell_angle_beta 108.83938
_cell_angle_gamma 90.00000
_cell_volume 731.59216
_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 0.06979 0.45763 0.29380 1.00000
K2 K 0.93021 0.95763 0.20620 1.00000
K3 K 0.93021 0.54237 0.70620 1.00000
K4 K 0.06979 0.04237 0.79380 1.00000
U1 U 0.57623 0.59430 0.29271 1.00000
U2 U 0.42377 0.09430 0.20729 1.00000
U3 U 0.42377 0.40570 0.70729 1.00000
U4 U 0.57623 0.90570 0.79271 1.00000
H1 H 0.34089 0.82786 0.34394 1.00000
H2 H 0.65911 0.32786 0.15606 1.00000
H3 H 0.65911 0.17214 0.65606 1.00000
H4 H 0.34089 0.67214 0.84394 1.00000
H5 H 0.13670 0.29486 0.99682 1.00000
H6 H 0.86330 0.79486 0.50318 1.00000
H7 H 0.86330 0.70514 0.00318 1.00000
H8 H 0.13670 0.20514 0.49682 1.00000
H9 H 0.32206 0.37519 0.02955 1.00000
H10 H 0.67794 0.87519 0.47045 1.00000
H11 H 0.67794 0.62481 0.97045 1.00000
H12 H 0.32206 0.12481 0.52955 1.00000
S1 S 0.20596 0.73396 0.03303 1.00000
S2 S 0.79404 0.23396 0.46697 1.00000
S3 S 0.79404 0.26604 0.96697 1.00000
S4 S 0.20596 0.76604 0.53303 1.00000
O1 O 0.22973 0.91836 0.05912 1.00000
O2 O 0.77027 0.41836 0.44088 1.00000
O3 O 0.77027 0.08164 0.94088 1.00000
O4 O 0.22973 0.58164 0.55912 1.00000
O5 O 0.43150 0.84628 0.30628 1.00000
O6 O 0.56850 0.34628 0.19372 1.00000
O7 O 0.56850 0.15372 0.69372 1.00000
O8 O 0.43150 0.65372 0.80628 1.00000
O9 O 0.15919 0.79034 0.40057 1.00000
O10 O 0.84081 0.29034 0.09943 1.00000
O11 O 0.84081 0.20966 0.59943 1.00000
O12 O 0.15919 0.70966 0.90057 1.00000
O13 O 0.75205 0.65773 0.23965 1.00000
O14 O 0.24795 0.15773 0.26035 1.00000
O15 O 0.24795 0.34227 0.76035 1.00000
O16 O 0.75205 0.84227 0.73965 1.00000
O17 O 0.40803 0.50983 0.34388 1.00000
O18 O 0.59197 0.00983 0.15612 1.00000
O19 O 0.59197 0.49017 0.65612 1.00000
O20 O 0.40803 0.99017 0.84388 1.00000
O21 O 0.37099 0.64368 0.09333 1.00000
O22 O 0.62901 0.14368 0.40667 1.00000
O23 O 0.62901 0.35632 0.90667 1.00000
O24 O 0.37099 0.85632 0.59333 1.00000
O25 O 0.07120 0.67391 0.08160 1.00000
O26 O 0.92880 0.17391 0.41840 1.00000
O27 O 0.92880 0.32609 0.91840 1.00000
O28 O 0.07120 0.82609 0.58160 1.00000
O29 O 0.26217 0.26952 0.02712 1.00000
O30 O 0.73783 0.76952 0.47288 1.00000
O31 O 0.73783 0.73048 0.97288 1.00000
O32 O 0.26217 0.23048 0.52712 1.00000
