RbCeH2S2O9
Alexandria ALEXAlex-ID: agm005290669 · Space group: P2_1/c (#14)
Basic Information
Formula
RbCeH2S2O9
Alex-ID
agm005290669
Elements
5
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
853.15
ų
Cell a
8.8626
Å
Cell b
10.3514
Å
Cell c
10.6448
Å
α angle
60.88
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbCeH2S2O9
Rb
4.00 · 6.7%
Ce
4.00 · 6.7%
H
8.00 · 13.3%
S
8.00 · 13.3%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3734
eV/atom
Corrected total energy
-407.4441
eV
Raw total energy
-376.8540
eV
Electronic Structure
Indirect band gap
0.0025
eV
Direct band gap
0.0025
eV
DOS at Fermi level
28.8403
Total magnetisation
4.0002
μB
Additional Information
Prototype ID
ABC2D2E9_12_spg14
Decomposition
RbCeH2S2O9
Computed at
2023-01-01 22:41:52.057682
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: agm005290669).
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 agm005290669
data_agm005290669
_cell_length_a 8.86258
_cell_length_b 10.35144
_cell_length_c 10.64478
_cell_angle_alpha 60.88301
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 853.14748
_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 0.18950 0.21731 0.31029 1.00000
Rb2 Rb 0.68950 0.78269 0.18971 1.00000
Rb3 Rb 0.81050 0.78269 0.68971 1.00000
Rb4 Rb 0.31050 0.21731 0.81029 1.00000
Ce1 Ce 0.84250 0.26471 0.97333 1.00000
Ce2 Ce 0.34250 0.73529 0.52667 1.00000
Ce3 Ce 0.15750 0.73529 0.02667 1.00000
Ce4 Ce 0.65750 0.26471 0.47333 1.00000
H1 H 0.52141 0.26990 0.07884 1.00000
H2 H 0.02141 0.73010 0.42116 1.00000
H3 H 0.47859 0.73010 0.92116 1.00000
H4 H 0.97859 0.26990 0.57884 1.00000
H5 H 0.50699 0.40344 0.92146 1.00000
H6 H 0.00699 0.59656 0.57854 1.00000
H7 H 0.49301 0.59656 0.07854 1.00000
H8 H 0.99301 0.40344 0.42146 1.00000
S1 S 0.82141 0.47602 0.11606 1.00000
S2 S 0.32141 0.52398 0.38394 1.00000
S3 S 0.17859 0.52398 0.88394 1.00000
S4 S 0.67859 0.47602 0.61606 1.00000
S5 S 0.87148 0.05337 0.82251 1.00000
S6 S 0.37148 0.94663 0.67749 1.00000
S7 S 0.12852 0.94663 0.17749 1.00000
S8 S 0.62852 0.05337 0.32251 1.00000
O1 O 0.90002 0.33088 0.16726 1.00000
O2 O 0.40002 0.66912 0.33274 1.00000
O3 O 0.09998 0.66912 0.83274 1.00000
O4 O 0.59998 0.33088 0.66726 1.00000
O5 O 0.75944 0.51850 0.97136 1.00000
O6 O 0.25944 0.48150 0.52864 1.00000
O7 O 0.24056 0.48150 0.02864 1.00000
O8 O 0.74056 0.51850 0.47136 1.00000
O9 O 0.92625 0.59010 0.11156 1.00000
O10 O 0.42625 0.40990 0.38844 1.00000
O11 O 0.07375 0.40990 0.88844 1.00000
O12 O 0.57375 0.59010 0.61156 1.00000
O13 O 0.69706 0.45899 0.21794 1.00000
O14 O 0.19706 0.54101 0.28206 1.00000
O15 O 0.30294 0.54101 0.78206 1.00000
O16 O 0.80294 0.45899 0.71794 1.00000
O17 O 0.97890 0.17984 0.77712 1.00000
O18 O 0.47890 0.82016 0.72288 1.00000
O19 O 0.02110 0.82016 0.22288 1.00000
O20 O 0.52110 0.17984 0.27712 1.00000
O21 O 0.76686 0.05873 0.93077 1.00000
O22 O 0.26686 0.94127 0.56923 1.00000
O23 O 0.23314 0.94127 0.06923 1.00000
O24 O 0.73314 0.05873 0.43077 1.00000
O25 O 0.95051 0.90841 0.88931 1.00000
O26 O 0.45051 0.09159 0.61069 1.00000
O27 O 0.04949 0.09159 0.11069 1.00000
O28 O 0.54949 0.90841 0.38931 1.00000
O29 O 0.78516 0.06792 0.69658 1.00000
O30 O 0.28516 0.93208 0.80342 1.00000
O31 O 0.21484 0.93208 0.30342 1.00000
O32 O 0.71484 0.06792 0.19658 1.00000
O33 O 0.54602 0.30255 0.97665 1.00000
O34 O 0.04602 0.69745 0.52335 1.00000
O35 O 0.45398 0.69745 0.02335 1.00000
O36 O 0.95398 0.30255 0.47665 1.00000
