RbBS4(ClO3)4
Alexandria ALEXAlex-ID: agm010701445 · Space group: Cc (#9)
Basic Information
Formula
RbBS4(ClO3)4
Alex-ID
agm010701445
Elements
5
Sites
44
Space group
Cc (#9)
Crystal system
monoclinic
Volume
943.25
ų
Cell a
11.4245
Å
Cell b
11.4245
Å
Cell c
11.2002
Å
α angle
83.27
°
β angle
96.73
°
γ angle
42.93
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbBS4(ClO3)4
Rb
2.00 · 4.5%
B
2.00 · 4.5%
S
8.00 · 18.2%
Cl
8.00 · 18.2%
O
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.8625
eV/atom
Corrected total energy
-259.2879
eV
Raw total energy
-237.1252
eV
Electronic Structure
Indirect band gap
4.6890
eV
Direct band gap
4.6890
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1900
μB
Additional Information
Prototype ID
ABC4D4E12_5_spg9
Decomposition
RbBS4(ClO3)4
Computed at
2024-12-09 10:05:58.265142
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: agm010701445).
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 agm010701445
data_agm010701445
_cell_length_a 11.42449
_cell_length_b 11.42449
_cell_length_c 11.20024
_cell_angle_alpha 83.27448
_cell_angle_beta 96.72552
_cell_angle_gamma 42.92778
_cell_volume 943.25466
_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 0.65188 0.51497 0.40709 1.00000
Rb2 Rb 0.48503 0.34812 0.90709 1.00000
B1 B 0.88215 0.87591 0.50023 1.00000
B2 B 0.12409 0.11785 0.00023 1.00000
S1 S 0.38859 0.05621 0.94536 1.00000
S2 S 0.81300 0.37290 0.80510 1.00000
S3 S 0.94379 0.61141 0.44536 1.00000
S4 S 0.74005 0.96164 0.69596 1.00000
S5 S 0.25200 0.79474 0.05357 1.00000
S6 S 0.03836 0.25995 0.19596 1.00000
S7 S 0.62710 0.18700 0.30510 1.00000
S8 S 0.20526 0.74800 0.55357 1.00000
Cl1 Cl 0.28830 0.06541 0.32669 1.00000
Cl2 Cl 0.65573 0.63176 0.79705 1.00000
Cl3 Cl 0.36824 0.34427 0.29705 1.00000
Cl4 Cl 0.13682 0.94628 0.61624 1.00000
Cl5 Cl 0.64527 0.84299 0.06159 1.00000
Cl6 Cl 0.15701 0.35473 0.56159 1.00000
Cl7 Cl 0.05372 0.86318 0.11624 1.00000
Cl8 Cl 0.93459 0.71170 0.82669 1.00000
O1 O 0.27202 0.61219 0.66158 1.00000
O2 O 0.72296 0.00186 0.38645 1.00000
O3 O 0.31662 0.70233 0.47539 1.00000
O4 O 0.02221 0.84691 0.46586 1.00000
O5 O 0.74871 0.32249 0.87105 1.00000
O6 O 0.93670 0.70980 0.53494 1.00000
O7 O 0.63945 0.17930 0.17962 1.00000
O8 O 0.01553 0.39327 0.12938 1.00000
O9 O 0.05520 0.15225 0.11076 1.00000
O10 O 0.78864 0.65316 0.42869 1.00000
O11 O 0.34684 0.21136 0.92869 1.00000
O12 O 0.37326 0.00760 0.83710 1.00000
O13 O 0.15309 0.97779 0.96586 1.00000
O14 O 0.29020 0.06330 0.03494 1.00000
O15 O 0.69296 0.08458 0.76283 1.00000
O16 O 0.84775 0.94480 0.61076 1.00000
O17 O 0.82070 0.36055 0.67962 1.00000
O18 O 0.38781 0.72798 0.16158 1.00000
O19 O 0.29767 0.68338 0.97539 1.00000
O20 O 0.99814 0.27704 0.88645 1.00000
O21 O 0.67751 0.25129 0.37105 1.00000
O22 O 0.91542 0.30704 0.26283 1.00000
O23 O 0.60673 0.98447 0.62938 1.00000
O24 O 0.99240 0.62674 0.33710 1.00000
