RbUC3O8
Alexandria ALEXAlex-ID: agm005282272 · Space group: P2_1/c (#14)
Basic Information
Formula
RbUC3O8
Alex-ID
agm005282272
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
864.63
ų
Cell a
9.5641
Å
Cell b
8.2057
Å
Cell c
12.2554
Å
α angle
64.02
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbUC3O8
Rb
4.00 · 7.7%
U
4.00 · 7.7%
C
12.00 · 23.1%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0471
eV/atom
Formation energy
-2.3006
eV/atom
Corrected total energy
-438.0047
eV
Raw total energy
-415.5314
eV
Electronic Structure
Indirect band gap
1.9227
eV
Direct band gap
1.9256
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0023
μB
Additional Information
Prototype ID
ABC3D8_92_spg14
Decomposition
Rb4UC3O11 UO3 C CO2
Computed at
2024-11-11 23:38:30
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: agm005282272).
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 agm005282272
data_agm005282272
_cell_length_a 9.56407
_cell_length_b 8.20573
_cell_length_c 12.25538
_cell_angle_alpha 64.02278
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 864.63148
_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 0.07266 0.58074 0.32200 1.00000
Rb2 Rb 0.42734 0.58074 0.82200 1.00000
Rb3 Rb 0.92734 0.41926 0.67800 1.00000
Rb4 Rb 0.57266 0.41926 0.17800 1.00000
U1 U 0.31892 0.13795 0.59849 1.00000
U2 U 0.18108 0.13795 0.09849 1.00000
U3 U 0.68108 0.86205 0.40151 1.00000
U4 U 0.81892 0.86205 0.90151 1.00000
C1 C 0.20393 0.98978 0.40794 1.00000
C2 C 0.29607 0.98978 0.90794 1.00000
C3 C 0.79607 0.01022 0.59206 1.00000
C4 C 0.70393 0.01022 0.09206 1.00000
C5 C 0.19562 0.81921 0.53255 1.00000
C6 C 0.30438 0.81921 0.03255 1.00000
C7 C 0.80438 0.18079 0.46745 1.00000
C8 C 0.69562 0.18079 0.96745 1.00000
C9 C 0.50876 0.48720 0.56570 1.00000
C10 C 0.99124 0.48720 0.06570 1.00000
C11 C 0.49124 0.51280 0.43430 1.00000
C12 C 0.00876 0.51280 0.93430 1.00000
O1 O 0.15091 0.24091 0.59854 1.00000
O2 O 0.34909 0.24091 0.09854 1.00000
O3 O 0.84909 0.75909 0.40146 1.00000
O4 O 0.65091 0.75909 0.90146 1.00000
O5 O 0.49090 0.04559 0.60169 1.00000
O6 O 0.00910 0.04559 0.10169 1.00000
O7 O 0.50910 0.95441 0.39831 1.00000
O8 O 0.99090 0.95441 0.89831 1.00000
O9 O 0.23626 0.13635 0.41261 1.00000
O10 O 0.26374 0.13635 0.91261 1.00000
O11 O 0.76374 0.86365 0.58739 1.00000
O12 O 0.73626 0.86365 0.08739 1.00000
O13 O 0.23197 0.85594 0.62154 1.00000
O14 O 0.26803 0.85594 0.12154 1.00000
O15 O 0.76803 0.14406 0.37846 1.00000
O16 O 0.73197 0.14406 0.87846 1.00000
O17 O 0.17637 0.97235 0.31267 1.00000
O18 O 0.32363 0.97235 0.81267 1.00000
O19 O 0.82363 0.02765 0.68733 1.00000
O20 O 0.67637 0.02765 0.18733 1.00000
O21 O 0.15792 0.67055 0.54001 1.00000
O22 O 0.34208 0.67055 0.04001 1.00000
O23 O 0.84208 0.32945 0.45999 1.00000
O24 O 0.65792 0.32945 0.95999 1.00000
O25 O 0.43716 0.36275 0.64619 1.00000
O26 O 0.06284 0.36275 0.14619 1.00000
O27 O 0.56284 0.63725 0.35381 1.00000
O28 O 0.93716 0.63725 0.85381 1.00000
O29 O 0.59266 0.59364 0.58237 1.00000
O30 O 0.90734 0.59364 0.08237 1.00000
O31 O 0.40734 0.40636 0.41763 1.00000
O32 O 0.09266 0.40636 0.91763 1.00000
