RbUH(SO4)2
Alexandria ALEXAlex-ID: agm006359729 · Space group: P2_1/c (#14)
Basic Information
Formula
RbUH(SO4)2
Alex-ID
agm006359729
Elements
5
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
893.97
ų
Cell a
8.5400
Å
Cell b
10.1866
Å
Cell c
13.0238
Å
α angle
90.00
°
β angle
127.90
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbUH(SO4)2
Rb
4.00 · 7.7%
U
4.00 · 7.7%
H
4.00 · 7.7%
S
8.00 · 15.4%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0463
eV/atom
Formation energy
-2.4222
eV/atom
Corrected total energy
-379.6200
eV
Raw total energy
-351.8391
eV
Electronic Structure
Indirect band gap
1.6201
eV
Direct band gap
1.6201
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E8_11_spg14
Decomposition
RbHSO4 USO6 S8O UO3
Computed at
2025-02-03 23:56:40
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: agm006359729).
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 agm006359729
data_agm006359729
_cell_length_a 8.53997
_cell_length_b 10.18664
_cell_length_c 13.02380
_cell_angle_alpha 90.00000
_cell_angle_beta 127.90444
_cell_angle_gamma 90.00000
_cell_volume 893.96811
_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
Rb1 Rb 0.27590 0.94747 0.54964 1.00000
Rb2 Rb 0.72410 0.44747 0.95036 1.00000
Rb3 Rb 0.72410 0.05253 0.45036 1.00000
Rb4 Rb 0.27590 0.55253 0.04964 1.00000
U1 U 0.82804 0.69535 0.69660 1.00000
U2 U 0.17196 0.19535 0.80340 1.00000
U3 U 0.17196 0.30465 0.30340 1.00000
U4 U 0.82804 0.80465 0.19660 1.00000
H1 H 0.39424 0.62036 0.66317 1.00000
H2 H 0.60576 0.12036 0.83683 1.00000
H3 H 0.60576 0.37964 0.33683 1.00000
H4 H 0.39424 0.87964 0.16317 1.00000
S1 S 0.18923 0.51519 0.68586 1.00000
S2 S 0.81077 0.01519 0.81414 1.00000
S3 S 0.81077 0.48481 0.31414 1.00000
S4 S 0.18923 0.98481 0.18586 1.00000
S5 S 0.69376 0.36767 0.57812 1.00000
S6 S 0.30624 0.86767 0.92188 1.00000
S7 S 0.30624 0.63233 0.42188 1.00000
S8 S 0.69376 0.13233 0.07812 1.00000
O1 O 0.38476 0.60483 0.73543 1.00000
O2 O 0.61524 0.10483 0.76457 1.00000
O3 O 0.61524 0.39517 0.26457 1.00000
O4 O 0.38476 0.89517 0.23543 1.00000
O5 O 0.12595 0.58452 0.75868 1.00000
O6 O 0.87405 0.08452 0.74132 1.00000
O7 O 0.87405 0.41548 0.24132 1.00000
O8 O 0.12595 0.91548 0.25868 1.00000
O9 O 0.72419 0.51391 0.56077 1.00000
O10 O 0.27581 0.01391 0.93923 1.00000
O11 O 0.27581 0.48609 0.43923 1.00000
O12 O 0.72419 0.98609 0.06077 1.00000
O13 O 0.88886 0.30154 0.62092 1.00000
O14 O 0.11114 0.80154 0.87908 1.00000
O15 O 0.11114 0.69846 0.37908 1.00000
O16 O 0.88886 0.19846 0.12092 1.00000
O17 O 0.45861 0.68152 0.56493 1.00000
O18 O 0.54139 0.18152 0.93507 1.00000
O19 O 0.54139 0.31848 0.43507 1.00000
O20 O 0.45861 0.81848 0.06493 1.00000
O21 O 0.70904 0.88814 0.73802 1.00000
O22 O 0.29096 0.38814 0.76198 1.00000
O23 O 0.29096 0.11186 0.26198 1.00000
O24 O 0.70904 0.61186 0.23802 1.00000
O25 O 0.83949 0.59232 0.81581 1.00000
O26 O 0.16051 0.09232 0.68419 1.00000
O27 O 0.16051 0.40768 0.18419 1.00000
O28 O 0.83949 0.90768 0.31581 1.00000
O29 O 0.82294 0.79342 0.57829 1.00000
O30 O 0.17706 0.29342 0.92171 1.00000
O31 O 0.17706 0.20658 0.42171 1.00000
O32 O 0.82294 0.70658 0.07829 1.00000
